Three-dimensional structure of prostaglandin d synthase and utilization thereof

ABSTRACT

A method of designing an anti-allergic agent, sleep controlling agent, anti-obesity agent and remedy for brain injury acting via the inhibition of biosynthesis of prostaglandin D 2 . Crystal of a complex of human origin hematopoietic prostaglandin D synthase, glutathione, and a substrate analog or an inhibitor, etc are prepared and the three-dimensional structural coordinate of each atom in the complex is determined by X-ray crystal analysis.

This application is a divisional of Ser. No. 10/495,218, filed Jul. 13,2004, which is a 371 U.S. National Stage of International ApplicationNo. PCT/JP02/09994, filed Sep. 27, 2002, incorporated by reference intheir entirety.

BACKGROUND OF THE INVENTION

The present invention relates to three-dimensional structures ofhematopoietic prostaglandin D synthase (which may refer to as “PGDS”hereinafter), and a method for designing PGDS inhibitor using thethree-dimensional structures.

Prostaglandin D₂ (PGD₂) is synthesized in vivo by PGDS fromprostaglandin H₂ (PGH₂). There are two types of PGDS, i.e., brain-typePGDS and hematopoietic PGDS. Hematopoietic PGDS absolutely requiresglutathione for enzymatic reactions while brain-type PGDS also causesenzymatic reactions in the presence of thiol reagents other thanglutathione.

PGD₂ is synthesized in the central nervous system by brain-type PGDS,and has functions of sleep induction, thermodepression, inhibition ofsecretion of corpus luteum hormone and control of responses to pain andodor. PGD₂ is synthesized in peripheral tissue by hematopoietic PGDS,and is known to have physiological functions including dilation ofperipheral blood vessels, bronchoconstruction, and inhibition ofplatelet coagulation. It also acts as an allergic mediator released frommast cells (Lewis, R. A., Soter, N. A., Diamond, P. T., Austen, K. F.,Oates, J. A. & Roberts, L. J. Prostaglandin D₂ generation afteractivation of rat and human mast cells with anti-IgE. J. Immunol., 129,1627-1631 (1982)). It has been reported that allergic reaction issignificantly reduced in knockout mouse lacking prostaglandin D₂receptor protein (DP receptor) (Matsuoka, T., Hirata, M., Tanaka, H.,Takahashi, Y., Murata, T., Kabashima, K., Sugimito, Y., Kobayashi, T.,Ushikubi, F., Aze, Y., Yoshida, N., Honda, Y., Nagai, H. & Narumiya, S.Prostaglandin D₂ as a mediator of allergic ashma. Science, 287,2013-2017 (2000)). There is another prostaglandin D₂ receptor (CRTHreceptor) in Th2 lymphocytes, eosinophils, and basophils involved inallergic reactions, which promotes chemotaxis of those inflammatorycells (Hirai, H., Tanaka, K., Yoshie, O., Ogawa, K., Kenmotsu, K.,Takamori, Y., Ichimasa, M., Sugamura, K., Nakamura, M., Takano, S., andNagata, K., Prostaglandin D2 selectively induces chemotaxis in T helpertype 2 cells, eosinophils and basophils via seven-transmembrane receptorCRTH2, J. Exp. Med., 193, 255-261 (2001)). The synthesis ofprostaglandin D₂ in mast cells (Urade, Y., Ujihara, M., Horiguchi, Y.,Igarashi, M., Nagata, A., Ikai, K. and Hayaishi, O. Mast cells containspleen-type prostaglandin D synthase, J. Biol. Chem., 265, 371-375(1990)) and human Th2 lymphocytes (Tanaka, K., Ogawa, K., Sugamura, K.,Nakamura, M., Takano, S. and Nagata, K., Differential production ofprostaglandin D2 by human helper T cell subsets, J. Immunol., 164,2277-2280 (2000)) is made by hematopoietic PGDS.

If a compound capable of inhibiting the enzymatic activity of PGDS isdiscovered, it would become possible to control PGD₂ synthesis to obtainanti-allergic agents, sleep control agents and anti-obesity agents.

Recently, attempts to design medicines from the three dimensionalstructure of proteins have been made. However, no one has succeeded indetermining the three dimensional structure of human hematopoietic PGDS.It is hence difficult to design an inhibitor of human hematopoietic PGDSfrom the three dimensional structure thereof. It is an object of thepresent invention to clarify the three dimensional structure of humanhematopoietic PGDS to provide a method for designing an inhibitor ofhuman hematopoietic PGDS using the three dimensional structure.

SUMMARY OF THE INVENTION

The inventors has succeeded in preparing crystals of complexes of humanhematopoietic PGDS (which has as metal ion calcium ion (referred to as“calcium type” hereinafter) or magnesium ion (referred to as “magnesiumtype” hereinafter)), glutathione (GSH) which is a cofactor of PGDS, andanalog of prostaglandin H₂ (PGH₂) which is a substrate of PGDS orseveral types of inhibitor of PGDS. The inventors have succeeded inclarifying the three dimensional structures of these complexes withcrystallography techniques using X-ray diffraction methods for the firsttime.

The present invention is related to a complex of human calcium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1 andglutathione which has a three dimensional structure represented by thestructural coordinates in Table 1.

The present invention is related to a complex of human magnesium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1 andglutathione which has a three dimensional structure represented by thestructural coordinates in Table 2.

The present invention is related to a complex of human calcium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1,glutathione and 9,11-dideoxy-9α,11αmethanoepoxyprostaglandin F_(2α)(referred to as “U46” hereinafter) which has a three dimensionalstructure represented by the structural coordinates in Table 3.

U46 is represented by the formula:

and is an analog of prostaglandin H₂ (PGH₂) which is a substrate ofPGDS.

The present invention is related to a complex of human magnesium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1,glutathione and U46 which has a three dimensional structure representedby the structural coordinates in Table 4.

The present invention is related to a complex of human calcium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1,glutathione and 9,11-dideoxy-9α,11αepoxymetanoprostaglandin F_(2α)(referred to as “U44” hereinafter) which has a three dimensionalstructure represented by the structural coordinates in Table 5.

U44 is represented by the formula:

and is an analog of prostaglandin H₂ which is a substrate of PGDS.

The present invention is related to a complex of human magnesium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1,glutathione and U44 which has a three dimensional structure representedby the structural coordinates in Table 6.

The present invention is related to a complex of human calcium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1,glutathione and Cibacron Blue™(1-amino-4-{4-[4-chloro-6-(2-sulfo-phenylamino)-[1,3,5]triazine-2-ylmethyl]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonicacid) which has a three dimensional structure represented by thestructural coordinates in Table 7.

Cibacron Blue™ is represented by the formula:

and is known as an inhibitor of PGDS (Thomson, A. M., Meyer, D. J. &Hayes, J. D. Sequence, catalytic properties and expression of chickenglutathione-dependent prostaglandin D₂ synthase, a novel class Sigmaglutathione S-transferase. Biochem. J., 333, 317-325 (1998)).

The present invention is related to a complex of human magnesium typehematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1,glutathione and4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (referred toas “HQL-79” hereinafter) which has a three dimensional structuresrepresented by the structural coordinates in Table 8.

HQL-79 is represented by the formula:

and is known to have anti-allergic activity (Matsushita N, Hizue M,Aritake K, Hayashi K, Takada A, Mitsui K, Hayashi M, Hirotsu I, KimuraY, Tani T and Nakajima H, Pharmacological studies on the novelanti-allergic drug HQL-79: I. Anti-allergic and anti-asthmatic effectsin various experimental models. Japanese Journal of Pharmacology, 78,1-10 (1998)).

The present invention is further related to use of at least onestructural coordinates selected from the group consisting of thestructural coordinates represented in Tables 1-8 in selecting a compoundfor inhibiting human hematopoietic PGDS.

The present invention is related to a method for selecting an inhibitorof human hematopoietic PGDS, comprising steps of:

(a) providing at least one structural coordinates selected from thegroup consisting of the structural coordinates represented in Tables 1-8which characterizes an active site of human hematopoietic PGDS;

(b) providing steric structure of a candidate compound; and

(c) fitting the candidate compound to the active site of humanhematopoietic PGDS to select the inhibitor.

The amino acid residues involved in the active site of humanhematopoietic PGDS are Tyr8, Phe9, Asn10, Met11, Arg12, Gly13, Arg14,Ala15, Glu16, Leu17, Trp39, Pro40, Glu41, Ile42, Lys43, Gly49, Lys50,Ile51, Pro52, Ile53, His62, Gln63, Ser64, Leu65, Asp93, Thr94, Leu95,Asp96, Asp97, Phe98, Met99, Ser100, Cys101, Phe102, Phe103, Trp104,Ala105, Glu106, Lys107, Lys108, Gln109, Asp110, Val111, Lys112, Glu113,Gln114, Met115, Phe116, Tyr152, Trp153, Glu154, Ile155, Leu156, Ser157,Thr158, Thr159, Leu160, Leu161, Val162, Phe163, Thr197, Lys198, andLeu199.

The term “fit” means that a candidate compound is optimized in energyand configuration to the active site of human hematopoietic PGDS. Acompound is selected in such a manner that the contact area of acandidate compound with human hematopoietic PGDS is maximum when thecompound binds to the active site of human hematopoietic PGDS, and thatthe binding mode between the compound and the active site of humanhematopoietic PGDS is maximum.

Preferably, it is confirmed that the thus selected inhibitor inhibitsPGDS by contacting the inhibitor with hematopoietic PGDS in the presenceof prostaglandin H₂.

In addition, the inhibitor is confirmed whether it has at least onebiological activity selected from the group consisting of anti-allergicactivity, sleep control activity, anti-obesity activity and brain woundhealing activity.

BRIEF DESCRIPTION OF THE DRAWINGS

FIG. 1 shows the three-dimensional structure of a complex of humanhematopoietic prostaglandin D synthase (PGDS) (calcium type) andglutathione. PGDS forms a dimer, and there is a metal ion-binding sitein the center of the dimer.

FIG. 2 shows PGDS monomer structure viewed from the side of the monomer.

FIG. 3 shows a surface structure of PGDS viewed from the same directionas in FIG. 2.

FIG. 4 is an enlarged view of surface structure of PGDS complexed withcalcium, glutathione, and U46. Oxygen atom of cyclopentane ring of U46forms hydrogen bond with glutathione

FIG. 5 shows the three-dimensional structure of PGDS complexed withcalcium, glutathione and U44. The alpha chain of the substrate analogueis surrounded by Lys107, Lys112 and Lys198 of PGDS which are basic aminoacid residues. The residues form salt-bridge with carboxylate of the αchain. In magnesium-type PGDS, similar three-dimensional structure isobserved.

FIG. 6 shows three dimensional structure of PGDS complexed withmagnesium, glutathione and U46.

DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS (1) HumanHematopoietic Prostaglandin D Synthase

The amino acid sequence of human hematopoietic prostaglandin D synthaseis known. The method for preparing it is also disclosed (Japanese PatentKokai No. 322773/1997). Although it is possible to obtain the enzymefrom human tissue, it is convenient to prepare it using recombinanttechniques.

For example, an expression plasmid (pT7-7hPGDS) which comprises cDNAencoding human hematopoietic prostaglandin D synthase having amino acidsequence of SEQ. ID. NO. 1 under the control of T7 polymerase genepromoter is constructed (Japanese Patent Kokai No. 322773/1997).Escherichia coli BL21 (DE-3) is transformed with the expression plasmidusing modified calcium chloride method (Inoue, et al., Gene 96:23-28(1990)) Escherichia coli pYK1 transformed with the expression plasmid isdeposited under accession number FERM BP-5489 in National Institute ofAdvanced Industrial Science and Technology.

Escherichia coli pYK1 is cultured in LB medium (containing 50 μg/ml ofampicillin) at 37° C. overnight. IPTG (isopropylthio-β-D-galactoside) isthen added to final concentration of 0.4 mM and Escherichia coli pYK1 isfurther cultured for additional 4 to 6 hours.

After the completion of cultivation, the bacteria is fractured byultrasonication and centrifuged at 13,000 rpm at 4° C. for 15 minutes toremove precipitates. Fractionation is effected with ammonium sulfate.Fraction of 40% to 60% saturation of ammonium sulfate is obtained anddialyzed against 50 mM sodium phosphate buffer. The dialyzed solution isapplied to Glutathione Sephalose 4B column and purified by affinitychromatography.

(II) Crystal of Human Hematopoietic Prostaglandin D Synthase Complex

Crystallization of a protein utilizes depositing a protein underspecific conditions as a crystal when the protein is switched fromdissolving conditions to non-dissolving conditions by adding aprecipitating agent to a solution of the protein of interest, or byreducing the amount of solution by vaporizing solvent.

The inventors have found that human hematopoietic PGDS complex issuccessfully crystallized with the hanging drop vapor diffusion method.The hanging drop vapor diffusion method is a method wherein a mixedsolution of protein solution with a precipitating solution is hanged upon a glass plate using surface tension and the solution is enclosed withanother precipitating solution having a higher concentration in a sealedspace to form a crystal of the protein. Due to vapor diffusion, theconcentration of the precipitating agent is gradually increased toobtain a crystal. When a large crystal is required, a crystal obtainedin a first crystallization and having a size of about 0.01 mm isselected and re-crystallized again with a macro-seeding method (Stura,E. A. & Wilson, L. A. Applications of the streak seeding technique inprotein crystallization. J. of Crystal Growth, 110, 270-282 (1991).) toobtain a crystal having size of about 0.3×0.3×1.5 mm, which is properfor X-ray diffraction experiments.

The conditions for preparing eight human hematopoietic PGDS complexesare described hereinafter.

(1) Complex of Human Hematopoietic PGDS with Calcium and Glutathione

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Calcium chloride 2.5 mM 5 mM Dioxane  1%  2% Protein PGDS 5mg/mL — Temperature: 20° C., pH: 8.4(2) Complex of Human Hematopoietic PGDS with Magnesium and Glutathione

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Magnesium chloride 2.5 mM 5 mM Dioxane  1%  2% Protein PGDS 5mg/mL — Temperature: 20° C., pH: 8.4(3) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and9,11-dideoxy-9α,11α-methanoepoxyprostaglandine F_(2α) (U46)

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Calcium chloride 2.5 mM 5 mM Dioxane  1%  2% U46 10 mM —Protein PGDS 5 mg/mL — Temperature: 20° C., pH: 8.4(4) Complex of Human Hematopoietic PGDS with Magnesium, Glutathione and9,11-dideoxy-9α,11α-methanoepoxyprostaglandine F_(2α) (U46)

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Magnesium chloride 2.5 mM 5 mM Dioxane  1%  2% U46 10 mM —Protein PGDS 5 mg/mL — Temperature: 20° C., pH: 8.4(5) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and9,11-dideoxy-9α,11α-epoxymethanoprostaglandine F_(2α) (U44)

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Calcium chloride 2.5 mM 5 mM Dioxane 1% 2% U46 5 mM — ProteinPGDS 5 mg/mL — Temperature: 20° C., pH: 8.4(6) Complex of Human Hematopoietic PGDS with Magnesium, Glutathione and9,11-dideoxy-9α,11α-epoxymethanoprostaglandine F_(2α) (U44)

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Magnecium chloride 2.5 mM 5 mM Dioxane  1%  2% U44 5 mM —Protein PGDS 5 mg/mL — Temperature: 20° C., pH: 8.4(7) Complex of Human Hematopoietic PGDS with Calcium, Glutathione andCibacron Blue™(1-amino-4-{4-[4-chloro-6-(2-sulfo-phenylamino)-[1,3,5]triazine-2-ylmethyl]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonicAcid)

Composition:

Internal Sol. External Sol. Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Calcium chloride 2.5 mM 5 mM Dioxane  1%  2% Cibacron Blue 1mM — Protein PGDS 5 mg/mL — Temperature: 20° C., pH: 8.4(8) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (HQL-79)

Composition:

Internal Sol. External Sol Precipitating PEG 6000 14% 16% agent BufferTris buffer 50 mM 100 mM Admixture Glutathione 5 mM 10 mM dithiothreitol5 mM 10 mM Calcium chloride 2.5 mM 5 mM Dioxane  1%  2% HQL-79 saturated— Protein PGDS 5 mg/mL — Temperature: 20° C., pH: 8.4

(III) Three-Dimensional Coordinate of Human Hematopoietic PGDS Complex

Three-dimensional structure of human hematopoietic PGDS complex wasclarified using X-ray crystallography from the crystal of humanhematopoietic PGDS complex obtained from (II).

Data collection was carried out for a mercury derivative crystal ofhuman hematopoietic PGDS of the calcium type in SPring-8 RIKEN beam lineBL45XD in consideration of the anomalous dispersion effect. Datacollection was carried out using synchrotron radiation lights of threewavelengths of 1.009 Å, 1.04 Å and 1.10 Å to calculate eight positionsof mercury from the analysis of the Patterson function. The position wasprecisely determined using the program MLPHARE (Otwinowski, Z. inProceedings of CCP4 Study Weekend, Isomorphous Replacement and AnomalousScattering, edited by Sawyer, L., Issacs, N., and Bailey, S. [Scienceand Engineering Research Council (England) Daresbury Lab., Warrington,U.K.], pp. 80-86 (1993)) to obtain electron density of the enzyme. Anenzyme model was constructed on a graphics workstation to obtain ahighly accurate enzyme model of human hematopoietic PGDS of the calciumtype using the refinement program CNS (Brunger, A. T., Adams, P. D.,Clore, G. M., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang,J. S., Kuszewski, J., Nilges, M., Pannu, N. S., Read, R. J., Rice, L.M., Simonson, T. & Warren, G. L. Crystallography & NMR system: A newsoftware suite for macromolecular structure determination. Acta Cryst.,D54, 905-921 (1998)).

The other structural model was obtained in high accuracy with theprogram CNS using the calcium type model firstly obtained as the searchmodel.

Crystallographic data obtained for the crystals prepared in (II)(1) to(II)(8) are as follows:

Crystal (1) (2) (3) (4) Space group P2₁ P2₁ P2₁ P1 Resolution(Å)37.3-1.8 30.9-1.7 37.3-2.0 33.8-1.2 No. of water molecules 1089 983 7441587 R_(cryst) (%) 19.3 21.0 20.6 18.0 R_(free) (%) 22.6 24.1 25.2 19.1R.m.s. deviation of bond length (Å) 0.005 0.006 0.006 0.006 Bond angles(deg.) 1.1 1.0 1.0 1.2 dihedral angles (deg.) 20.3 20.1 20.2 20.6Average B (Å²) 18.7 24.5 18.2 14.9 Average B of GSH (Å²) 17.7 27.2 20.810.0 Crystal (5) (6) (7) (8) Space group P2₁ P2₁ P2₁ P1 Resolution (Å)37.4-1.8 29.0-2.0 91.6-2.1 500-1.45 No. of water molecules 858 1639 8581398 R_(cryst) (%) 21.2 17.8 20.3 19.2 R_(free) (%) 24.7 23.0 25.7 20.7R.m.s. deviation of bond length (Å) 0.006 0.006 0.007 0.012 Bond angles(deg.) 1.0 1.1 1.1 1.3 dihedral angles (deg.) 20.4 20.6 20.1 20.1Average B (Å²) 22.8 19.5 22.4 14.4 Average B of GSH (Å²) 23.6 15.1 44.811.6

Table 1 represents the structural coordinates of the complex of humanhematopoietic PGDS with calcium and glutathione; Table 2 represents thestructural coordinates of the complex of human hematopoietic PGDS withmagnesium and glutathione; Table 3 represents the structural coordinatesof the complex of human hematopoietic PGDS with calcium, glutathione and9,11-dideoxy-9α,11α-methanoepoxyprostaglandine F_(2α) (U46); Table 4represents the structural coordinates of the complex of humanhematopoietic PGDS with magnesium, glutathione and9,11-dideoxy-9α,11α-methanoepoxyprostaglandine F_(2α) (U46); Table 5represents the structural coordinates of the complex of humanhematopoietic PGDS with calcium, glutathione and9,11-dideoxy-9α,11α-epoxymethanoprostaglandine F_(2α) (U44); Table 6represents the structural coordinates of the complex of humanhematopoietic PGDS with calcium, glutathione and9,11-dideoxy-9α,11α-epoxymethanoprostaglandine F_(2α) (U44); Table 7represents the structural coordinates of the complex of humanhematopoietic PGDS with calcium, glutathione and Cibacron Blue™; Table 8represents the structural coordinates of the complex of humanhematopoietic PGDS with magnesium, glutathione and4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (HQL-79).

Each table represents three-dimensional structural coordinates accordingto the format of Protein Data Bank (rcsb.org/pdb/, USA). “ATOM” at thefirst column indicates that the row describes atom coordinates; thesecond column indicates the atom number; the third column indicates theatom type in the amino acid residue or the like, for example, carbonylcarbon atom is represented by C, and carbonyl oxygen atom is representedby O,; the fourth column indicates the amino acid residue or the like;the fifth column indicates the class of molecule; the sixth columnindicates the amino acid number; the seventh, eighth, and ninth columnsindicate coordinates of the atom (in A for X-axis, Y-axis, and Z-axisdirections in the order); the tenth column indicates the occupancy ofthe atom (in the present invention 1.00 for all atoms); and the eleventhcolumn indicates the temperature factor of the atom. The twelfth columnindicates the class of molecule like the fifth column.

(IV) Three-Dimensional Structure and Binding Site of Human HematopoieticPGDS Complex.

(1) Complex of Human Hematopoietic PGDS with Calcium and Glutathione

Prostaglandin D synthase form a dimer and calcium ion exists in thecenter of the dimer (see FIG. 1). Calcium has no influence on theglutathione binding, but increases the reaction rate of PGDS enzyme.Glutathione binds to Tyr8, Arg14, Trp39, Gly49, Lys50, Ile51, Pro52,Gln63 and Ser64 of PGDS.

(2) Complex of Human Hematopoietic PGDS with Magnesium and Glutathione

In accordance with the change of metal ion in the center of the dimerfrom calcium ion to magnesium ion, coordination structure of watermolecule to the metal ion is significantly changed. Magnesium increasesthe affinity of glutathione to PGDS by more than 3 times.

(3) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and9,11-dideoxy-9α,11α-methanoepoxyprostaglandine F_(2α) (U46)

In the complex, there exists calcium ion in the center of the dimer asin (1). In addition, substrate analog, U46, binds to PGDS. U46 binds toTyr8, Gly3, Arg14, Gln36, Trp104, Gln36, Trp104, Gln109, Lys112, Tyr152,Lys198, and Leu199 of PGDS, and GSH. Carboxyl group of U46 is hydrogenbonded to either of Gln109, Lys112, or Lys198 of PGDS. Oxygen atom atC11 site of U46 is positioned at 4.6 Å from S atom of GSH. The ω chainof U46 approaches Tyr152 existing in the deepest portion of substratebinding site to van der Waals contact distance.

(4) Complex of Human Hematopoietic PGDS with Magnesium, glutathione and9,11-dideoxy-9α,11α-methanoepoxyprostaglandine F_(2α) (U46)

The structure of the complex differs from that of (3) in that magnesiumion exists in the center of the dimer. Although the α chain of U46 ispositioned near Gln109, Lys112 and Lys198 of PGDS, it is not hydrogenbonded but is in van der Waals contact. Oxygen atom at 11 site of U46 ishydrogen bonded to Gln36 of PGDS through water molecule. The OH group inthe ω chain of U46 is hydrogen bonded to rotated Arg14 and the ω chainis out of the pocket. Ether which is a solvent for U46 binds at theaperture between Trp104 of PGDS and U46 molecule.

(5) Complex of Human Hematopoietic PGDS with Calcium, glutathione and9,11-dideoxy-9α,11α-epoxymethanoprostaglandine F_(2α) (U44)

The complex differs from that of (1) to (4) in that a substrate analogU44 binds to PGDS. In the calcium-binding structure, although thebinding site of U44 is the same as that of U46, the manner of hydrogenbonding differs. Although they are both in the calcium-binding form,being different from U46, α-chain of U44 is hydrogen bonded with to allof Gln109, Lys112, and Lys198 of PGDS, and oxygen atom at 9 site ishydrogen bonded through water to Gln36. The α-chain of U44 is about 5 Åapart from back Tyr152, differing from the structure of (3).

(6) Complex of Human Hematopoietic PGDS with Magnesium, Glutathione and9,11-dideoxy-9α,11α-epoxymethanoprostaglandine F_(2α) (U44)

Although this complex is identical with (5) in that they are complexeswith substrate analog U44, it is different from (5) in that the metalion positioned in the center of dimer is magnesium ion.

(7) Complex of Human Hematopoietic PGDS with Calcium, Glutathione andCibacron Blue™

The complex differs from the above six structures in that it is acomplex with an inhibitor Cibacron Blue. Metal ion in the center of thedimer is calcium. Cibacron Blue binds to Phe9, Gly10, Gly13, Arg14,Gln36, Met99, Ser100, Trp104, Glu106, Lys107, Gln109, Lys112, Tyr152,Cys156, Lys198, and Leu199 of PGDS, and GSH

(8) Complex of Human Hematopoietic PGDS with Magnesium, glutathione and4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (HQL-79)

The complex is different from (1) to (6) in that it is a complex with aninhibitor HQL-79, and an inhibitor different from (7) is used. Magnesiumion is bonded in the center of the dimer. Induce-fit phenomenon iscaused due to the binding of HQL-79, and space group is changed from P2₁to P1. HQL-79 binds to Tyr8, Phe9, Arg14, Met99, Phe102, Trp104, Tyr152,Ile155, Thr159, Phe163, and Leu199 of PGDS and GSH.

(V) Use of Three Dimensional Coordinates for Preparing Inhibitor ofHuman Hematopoietic Prostaglandin D Synthase

A compound capable of inhibiting human hematopoietic PGDS can beselected using three-dimensional coordinates of Tables 1 to 8.

The present invention is related to a method for selecting an inhibitorof human hematopoietic PGDS, comprising steps of:

(a) providing at least one of these structural coordinates selected fromthe group consisting of the structural coordinates represented in Tables1-8 which characterizes an active site feature of human hematopoieticPGDS;

(b) providing steric structure of a candidate compound; and

(c) fitting the candidate compound to the active site of humanhematopoietic PGDS to select the inhibitor.

The amino acid residues involved in the active site of humanhematopoietic PGDS are Tyr8, Phe9, Asn10, Met11, Arg12, Gly13, Arg14,Ala15, Glu16, Leu17, Trp39, Pro40, Glu41, Ile42, Lys43, Gly49, Lys50,Ile51, Pro52, Ile53, His 62, Gln63, Ser64, Leu65, Asp93, Thr94, Leu95,Asp96, Asp97, Phe98, Met99, Ser100, Cys101, Phe102, Phe103, Trp104,Ala105, Glu106, Lys107, Lys108, Gln109, Asp110, Val111, Lys112, Glu113,Gln114, Met115, Phe116, Tyr152, Trp153, Glu154, Ile155, Leu156, Ser157,Thr158, Thr159, Leu160, Leu161, Val162, Phe163, Thr197, Lys198, andLeu19

Based on the three-dimensional structure information, commerciallyavailable compounds are one by one minimized in energy using variousprograms so that the binding to the active site of the enzyme occurs inthe most appropriate orientation. This procedure is automaticallyeffected for all commercially available compounds to compare free energyto select compounds which readily bind to the active site of the enzyme.A compound thus obtained is used as basic backbone, and more stablederivative is designed to synthesize more stable compound in order todevelop a new inhibitor of the enzyme.

It is preferred to design inhibitors using a computer. For example,Indigo 2, a workstation supplied by Silicon Graphics, Inc., is suitableas a computer used for designing inhibitors. However, the computer isnot limited to this one, and any computer may be used so long as it iscapable of running an appropriate program. Likewise, there is noparticular limitation on the computer storage medium. For example,Insight II, a computer program commercially available from Accelrys,Inc. may be used as a program for designing. In particular, the programsLudi or DOCK, a module of Insight II specially prepared for suchpurposes, may be used alone or in combination to facilitateidentification, searching, evaluation, or designing.

In designing of inhibitor, there are conceptually two steps. The firststep is to find a compound which serves as a starting point for drugdesign, known for those skilled in the art as a lead compound. The nextstep is optimization of the lead compound wherein compounds havingbetter properties as medicines, for example, having better activity,having better pharmacokinetics, or having less toxicities and sideeffects are sought starting from the lead compound.

The step in which a lead compound is found using the structurecoordinates of the PGDS complex provided by the present invention isachieved, for example, using a database in a computer into whichstructures of plural compounds have been entered, by a method in whichinteractions between three-dimensional structures of a compound in thedatabase and PGDS are sorted out in a visual manner one after another,or by a method in which amplitudes of binding energy are calculated oneafter another using a computer and compounds which stably bind to PGDSare found from the database. Although it is preferred that the databaseof compound's structures contains determined three-dimensional structurecoordinates entered therein, for low molecular weight compounds, it doesnot have to be a database of three-dimensional structure coordinates,because such low molecular weight compounds may change theirconformations relatively freely, and also because three-dimensionalstructure coordinates for each conformation can be derived bycalculations in a relatively short time. In the latter cases,information for chemical covalent bonds of low molecular weightcompounds are entered into the database.

Specifically, in the visual method, PGDS complexes are firstly displayedon a computer screen according to the structure coordinates of thepresent invention. In this step, although a three-dimensionalrepresentation may be made on the computer screen using, for example,Crystal Eye as described above, visual examinations can also be achievedwithout using such a three-dimensional representation.

Chemical interactions to be considered include electrostaticinteractions, hydrophobic interactions, hydrogen bonding, van der Waalsinteractions, and the like. Thus, the structure should becomprehensively examined whether it is favorable for interactions, forexample, so that functional groups which tend to bear negative chargessuch as carboxyl groups, nitro groups, and halogens interact with aminoacid residues in PGDS having positive charge such as lysine, arginine,and histidine, so that functional groups which tend to bear positivecharge such as amino, imino, and guanidyl groups interact with aminoacid residues in PGDS having negative charge such as glutamic acid andaspartic acid, so that hydrophobic functional groups such as aliphaticgroups and aromatic groups interact with hydrophobic amino acid residuessuch as alanine, leucine, isoleucine, valine, proline, phenylalanine,tryptophan and methionine, so that functional groups involved inhydrogen bonding such as hydroxyl and amide groups can form hydrogenbonds with backbone or side chain portions of PGDS, so that bindingbetween the compound and PGDS causes no steric hindrance, and so thatempty spaces are filled to minimize such empty spaces and maximize vander Waals interactions. Thus, electrostatic interactions, hydrophobicinteractions, van der Waals interactions, hydrogen bonding, and otherfactors are visually and comprehensively considered to finally determinewhether or not the compound is suitable as a lead compound.

In the method of energy evaluation with a computer, the energy ofbinding between a compound and PGDS is determined by molecular forcefield calculations. Such calculations are applied to each compound inthe database to find compounds which may serve as a lead compoundcapable of stable binding. As a molecular force field used in thecalculations, for example, CVFF, AMBER force field optimized forproteins, which is contained in DISCOVER module of Insight II programmay be used. In addition, some computer programs like Ludi in Insight IIcan automatically output candidates for lead compound whenthree-dimensional structure coordinates of interacting amino acidresidues in a protein molecule are given, and such programs may also beapplied to the method of present invention.

Furthermore, the visual examinations and the examination consideringenergy are not strictly sorted out from each other, and both techniquesmay be used in combination as appropriate.

The next step, in which optimization of the lead compound is conductedusing the structure coordinates of the PGDS complex is used for thepurpose of, where a lead compound which binds to PGDS has already beenfound by the above method or separately found in an experimental manner,optimizing the lead compound to obtain a better compound such as acompound having higher biological activities as an inhibitor or acompound having a structure favorable for oral administration as amedicine. It becomes possible only after a precise picture of chemicalbonding between the lead compound and PGDS has been elucidated todirectly find a site which is not optimal for interactions between thelead compound and PGDS and to design a new compound having an optimalfunctional group at that site, thereby enabling to design a moreoptimized compound.

For visual examinations with a computer, a model of the complex betweenthe lead compound and PGDS is firstly displayed on a computer screen byentering the three-dimensional structure coordinates of the leadcompound and the structure coordinates of PGDS provided by the presentinvention into a computer on which a computer program expressingthree-dimensional coordinates of molecules runs or into a storage mediumof the computer. In this step, although a three-dimensionalrepresentation may be made on the computer screen using, for example,Crystal Eye as described above, visual examinations can also be achievedwithout using such a three-dimensional representation. It is a logicalto design a compound to modify the lead compound so as to yield acompound more favorably interacting with PGDS or a compound havingbetter pharmacokinetics while retaining such interactions.

Chemical interactions to be considered are the same as those in the stepto find a lead compound, and a new compound having better properties asan inhibitor is finally designed starting from the lead compound.

In the method by energy evaluation with a computer, the energy ofbinding between a new compound designed from the lead compound and PGDSis determined by molecular force field calculations to judge thevalidity of the design. In addition, it is also possible to use a methodin which other molecules such as solvent molecules are additionallyincluded in the model and the free energy is determined using moleculardynamics to derive a compound capable of stable binding. As a molecularforce field used in the calculations, for example, CVFF, AMBER forcefield optimized for proteins, which is contained in DISCOVER module ofInsight II program may be used.

Furthermore, the visual examinations and the method by energyevaluations may be used in combination as appropriate.

After a candidate compound for inhibition of hematopoietic PGDS is thusselected, the selected compound is contacted with the enzyme in thepresence of the substrate (prostaglandin H₂) to confirm the compound caninhibit the enzymatic activity (Shimizu, T., Yamamoto, S., and Hayaishi,O. (1979). Purification and properties of prostaglandin D synthase fromrat brain. J. Biol. Chem. 254, 5222-5228). The measurement of enzymaticactivity is, for example, carried out as follows: The substrate[1-¹⁴C]prostaglandin(PG)H₂ is prepared by reacting [1-¹⁴C]arachidonicacid with cyclooxygenase. Since PGH₂ is easily decomposed in aqueoussolution (half-life: about 5 minutes), it is dried and stored at a lowtemperature (−80° C.). The enzymatic reaction is carried out byinjecting with microsyringe 1 μl of PGH₂ solution (acetone ornonvolatile diethleneglycohol solution) to 50 μl of 0.1 M phosphatebuffer (pH 7.5) containing 1 mM glutathione and the enzyme. After thereaction is effected for 30˜60 seconds, the reaction is quenched byadding 300 μl of ice-cooled ether/methanol/0.1M citric acid mixture(20:4:1 v/v/v), and the substrate and the reaction product are extractedwith ether under acidic condition. Anhydrous sodium sulfate is thenadded to the reaction solution to remove water. An aliquot (about 50 μl)of organic layer is applied on silica gel thin layer in a cool room(about 4° C.) and silica gel thin layer chromatography (developmentsolvent: ether/methanol/acetic acid (9:2:0.1)) is carried out in afreezer (−20° C.). After the development, radioactivity of PGD₂ fractionand other fraction are measured and the enzyme activity is calculatedfrom the ratio of conversion to PGD₂.

Alternatively, enzyme reaction is carried out using commerciallyavailable non-labeled PGH₂. After the reaction, PGH₂ is decomposed to12(S)-hydroxy-8,10-trans-5-cis-heptadecatrienolic acid with thetreatment by FeCl₂ before quantifying with reverse phase HPLC using11-β-PGE₂ as an internal standard or commercially available ELISA toquantify PGD₂.

Since an inhibitor of hematopoietic PGDS can be an anti-allergic agent,a sleep control agent, an anti-obesity agent, and brain wound healingagent, pharmacological activity of the inhibitor is measured as eachmedicine.

A method for measuring pharmacological activity as an anti-allergicagent is described in Fugner A, Bechtel W. D., Kuhn, F. J. and Mierau,J. In vitro and in vivo studies of the non-sedating antihistamineepinastine. Arzneimittelforschung, 38, 1446-1453 (1988); Kamei, C.,Izushi, K., Adachi, Y., Shimazawa, M. and Tasaka, K. Inhibitory effectof epinastine on the type II-IV allergic reactions in mice, rats andguinea pigs. Arzneimittelforschung, 41, 1150-1153 (1991). Activity of ananti-allergic agent is measured as follows: Candidate prostaglandin Dsynthase inhibitors are administered to an animal or cells. Allergicreactions in animals or the production of prostaglandin D₂ from cells isthen measured to evaluate the activity of the candidate compound.Alternatively, for example, any allergen is administered to animalbefore a candidate compound for prostaglandin D synthase inhibitor isadministered and systemic allergic reaction of the animal is observed toevaluate efficacy of the candidate compound. Alternatively, for example,any allergen is administered to an animal to put the animal in anallergic condition. Cells are collected from the animal, and thecandidate compound of prostaglandin D synthase inhibitor is added to thecells in vitro. The amount of prostaglandin D₂ caused by the stimulationof the cells with allergen is measured to evaluate of efficacy of thecandidate compound.

A method for measuring pharmacological activity as sleep control agentis described in Huang, Z.-H., Qu, W.-M., Li, W.-D., Mochizuki, T.,Eguchi, N., Watanabe, T., Urade, Y. & Hayaishi, O. Arousal effect forexin A depends on activation of the histaminergic system. Proc. Natl.Acad. Sci. USA, 98, 9965-9970 (2001). For example, the activity ismeasured as follows: When prostaglandin D synthase inhibitor isadministered in ventricle of the brain of a mouse, significant sleepdisturbance occurs. On the other hand, when prostaglandin D₂ isadministered in the ventricle of the brain of a mouse, sleep is induced.Accordingly, the candidate compound of prostaglandin D synthaseinhibitor is administered to an animal and the sleep condition isobserved to evaluate the medical efficacy of the candidate compound. Themeasurement of the sleep condition of animal is, for example, carriedout by measuring brain wave, electromyogram, activity, feeding andwater-drinking amount, temperature, etc. from time to time.

A method for measuring pharmacological activity as anti-obesity agent isdescribed in Ikeda H, Taketomi S, Sugiyama Y, Shimura Y, Sohda T, MeguroK & Fujita T. Effects of pioglitazone on glucose and lipid metabolism innormal and insulin resistant animals. Arzneimittelforschung, 40, 156-162(1990) and Sohda T, Mizuno K, Momose Y, Ikeda H, Fujita T & Meguro K.Studies on anti-diabetic agents. 11. Novel thiazolidinedione derivativesas potent hypoglycemic and hypolipidemic agents. J. Med. Chem., 35,2617-2626 (1992).

The measurement of pharmacological activity as anti-obesity agent iscarried out as follows: The Prostaglandin D synthase inhibitor candidateis administered to an animal and the activity of the candidate compoundis measured by measuring the obesity of the animal. For example, highfatty food is given to an animal and the candidate compound ofprostaglandin D synthase inhibitor is then administered to the animal.The Obesity condition of animal is, for example, estimated by measuringbody weight, active mass, feeding amount, fat weight, biochemical valuein blood, etc from time to time.

The measurement of activity of brain wound healing agent in individualis carried out as follows: Medical efficacy of the candidate compound ismeasured by administering the candidate compound of prostaglandin Dsynthase inhibitor to an animal and then measuring the degree of brainwound healing. For example, it is measured by administering thecandidate compound of prostaglandin D synthase inhibitor to a traumaticcerebral cortex wound (Stab wound) model (Salhia B et al, Brain Res.,888:87-97, 2000; Asahi M., et al., J. Neurosci., 21:7724-7732, 2001;Garcia de Yebenes E., et al., J. Neurochem., 73:812-1999). Themeasurement of brain wound healing is effected by measuring for example,amount of behavior, immunohistochemical staining, amount of expressedgene.

TABLE 1 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with calcium and glutathione ATOM 4966N TYR A 8 −2.182 −4.051 33.067 1.00 13.69 A ATOM 4967 CA TYR A 8 −0.772−4.337 33.302 1.00 13.75 A ATOM 4968 CB TYR A 8 0.013 −3.029 33.442 1.0012.77 A ATOM 4969 CG TYR A 8 1.519 −3.203 33.467 1.00 11.97 A ATOM 4970CD1 TYR A 8 2.186 −3.810 32.407 1.00 11.66 A ATOM 4971 CE1 TYR A 8 3.576−3.936 32.403 1.00 11.17 A ATOM 4972 CD2 TYR A 8 2.279 −2.725 34.5351.00 11.40 A ATOM 4973 CE2 TYR A 8 3.666 −2.843 34.545 1.00 11.23 A ATOM4974 CZ TYR A 8 4.307 −3.447 33.475 1.00 11.71 A ATOM 4975 OH TYR A 85.680 −3.555 33.475 1.00 12.03 A ATOM 4976 C TYR A 8 −0.651 −5.14334.588 1.00 14.05 A ATOM 4977 O TYR A 8 −1.650 −5.413 35.253 1.00 14.34A ATOM 4978 N PHE A 9 0.569 −5.539 34.932 1.00 14.40 A ATOM 4979 CA PHEA 9 0.793 −6.283 36.165 1.00 15.06 A ATOM 4980 CB PHE A 9 2.198 −6.88736.177 1.00 15.16 A ATOM 4981 CG PHE A 9 2.369 −8.046 35.234 1.00 16.21A ATOM 4982 CD1 PHE A 9 3.275 −7.974 34.180 1.00 16.15 A ATOM 4983 CD2PHE A 9 1.633 −9.214 35.406 1.00 16.28 A ATOM 4984 CE1 PHE A 9 3.450−9.050 33.307 1.00 16.56 A ATOM 4985 CE2 PHE A 9 1.797 −10.299 34.5401.00 16.94 A ATOM 4986 CZ PHE A 9 2.708 −10.215 33.490 1.00 16.76 A ATOM4987 C PHE A 9 0.644 −5.318 37.339 1.00 15.24 A ATOM 4988 O PHE A 90.482 −4.111 37.139 1.00 14.55 A ATOM 4989 N ASN A 10 0.692 −5.84738.559 1.00 15.45 A ATOM 4990 CA ASN A 10 0.577 −5.003 39.742 1.00 15.61A ATOM 4991 CB ASN A 10 −0.020 −5.775 40.925 1.00 16.21 A ATOM 4992 CGASN A 10 −0.106 −4.926 42.189 1.00 16.84 A ATOM 4993 OD1 ASN A 10 −0.304−3.707 42.124 1.00 17.30 A ATOM 4994 ND2 ASN A 10 0.032 −5.566 43.3441.00 17.59 A ATOM 4995 C ASN A 10 1.940 −4.458 40.125 1.00 15.68 A ATOM4996 O ASN A 10 2.594 −4.955 41.040 1.00 15.31 A ATOM 4997 N MET A 112.371 −3.438 39.396 1.00 15.55 A ATOM 4998 CA MET A 11 3.644 −2.78439.650 1.00 15.24 A ATOM 4999 CB MET A 11 4.823 −3.726 39.351 1.00 17.25A ATOM 5000 CG MET A 11 4.880 −4.298 37.949 1.00 19.23 A ATOM 5001 SDMET A 11 6.385 −5.318 37.662 1.00 22.67 A ATOM 5002 CE MET A 11 5.752−6.968 37.938 1.00 21.71 A ATOM 5003 C MET A 11 3.705 −1.543 38.772 1.0014.23 A ATOM 5004 O MET A 11 2.864 −1.363 37.894 1.00 13.37 A ATOM 5005N ARG A 12 4.671 −0.669 39.031 1.00 13.48 A ATOM 5006 CA ARG A 12 4.8040.537 38.227 1.00 12.43 A ATOM 5007 CB ARG A 12 5.841 1.480 38.844 1.0012.14 A ATOM 5008 CG ARG A 12 5.472 1.978 40.246 1.00 12.08 A ATOM 5009CD ARG A 12 6.475 3.012 40.757 1.00 11.93 A ATOM 5010 NE ARG A 12 7.8332.474 40.769 1.00 12.08 A ATOM 5011 CZ ARG A 12 8.301 1.623 41.680 1.0012.27 A ATOM 5012 NH1 ARG A 12 7.520 1.210 42.671 1.00 12.04 A ATOM 5013NH2 ARG A 12 9.550 1.174 41.589 1.00 11.83 A ATOM 5014 C ARG A 12 5.2320.080 36.838 1.00 12.15 A ATOM 5015 O ARG A 12 4.517 0.285 35.858 1.0012.05 A ATOM 5016 N GLY A 13 6.393 −0.563 36.770 1.00 12.02 A ATOM 5017CA GLY A 13 6.898 −1.068 35.509 1.00 11.77 A ATOM 5018 C GLY A 13 6.769−0.128 34.328 1.00 11.54 A ATOM 5019 O GLY A 13 6.967 1.080 34.449 1.0011.13 A ATOM 5020 N ARG A 14 6.418 −0.702 33.183 1.00 11.75 A ATOM 5021CA ARG A 14 6.277 0.040 31.939 1.00 11.78 A ATOM 5022 CB ARG A 14 6.507−0.912 30.766 1.00 12.75 A ATOM 5023 CG ARG A 14 7.908 −1.488 30.7671.00 14.50 A ATOM 5024 CD ARG A 14 8.186 −2.373 29.566 1.00 15.97 A ATOM5025 NE ARG A 14 9.622 −2.433 29.307 1.00 18.20 A ATOM 5026 CZ ARG A 1410.303 −1.488 28.666 1.00 19.33 A ATOM 5027 NH1 ARG A 14 9.678 −0.41328.202 1.00 19.36 A ATOM 5028 NH2 ARG A 14 11.613 −1.603 28.516 1.0020.58 A ATOM 5029 C ARG A 14 4.945 0.753 31.770 1.00 11.74 A ATOM 5030 OARG A 14 4.748 1.488 30.801 1.00 11.56 A ATOM 5031 N ALA A 15 4.0310.548 32.709 1.00 11.10 A ATOM 5032 CA ALA A 15 2.728 1.191 32.618 1.0010.68 A ATOM 5033 CB ALA A 15 1.644 0.237 33.111 1.00 10.84 A ATOM 5034C ALA A 15 2.665 2.492 33.400 1.00 10.23 A ATOM 5035 O ALA A 15 1.7893.322 33.157 1.00 10.48 A ATOM 5036 N GLU A 16 3.600 2.679 34.327 1.009.72 A ATOM 5037 CA GLU A 16 3.618 3.870 35.169 1.00 9.10 A ATOM 5038 CBGLU A 16 4.808 3.809 36.132 1.00 9.10 A ATOM 5039 CG GLU A 16 4.6924.729 37.336 1.00 9.09 A ATOM 5040 CD GLU A 16 3.527 4.369 38.243 1.009.08 A ATOM 5041 OE1 GLU A 16 2.920 3.291 38.061 1.00 9.56 A ATOM 5042OE2 GLU A 16 3.218 5.163 39.150 1.00 9.58 A ATOM 5043 C GLU A 16 3.6465.194 34.409 1.00 9.31 A ATOM 5044 O GLU A 16 3.032 6.170 34.837 1.008.78 A ATOM 5045 N ILE A 17 4.361 5.237 33.288 1.00 9.01 A ATOM 5046 CAILE A 17 4.435 6.471 32.517 1.00 8.95 A ATOM 5047 CB ILE A 17 5.3886.335 31.303 1.00 9.06 A ATOM 5048 CG2 ILE A 17 4.929 5.211 30.385 1.008.42 A ATOM 5049 CG1 ILE A 17 5.449 7.658 30.531 1.00 8.92 A ATOM 5050CD1 ILE A 17 5.944 8.827 31.354 1.00 9.68 A ATOM 5051 C ILE A 17 3.0386.861 32.044 1.00 9.27 A ATOM 5052 O ILE A 17 2.701 8.044 31.989 1.009.18 A ATOM 5242 N TRP A 39 −2.568 −14.235 33.625 1.00 32.11 A ATOM 5243CA TRP A 39 −1.844 −13.679 32.486 1.00 31.66 A ATOM 5244 CB TRP A 39−0.384 −13.406 32.876 1.00 30.89 A ATOM 5245 CG TRP A 39 0.496 −12.99631.726 1.00 30.01 A ATOM 5246 CD2 TRP A 39 0.197 −12.029 30.710 1.0029.51 A ATOM 5247 CE2 TRP A 39 1.310 −11.981 29.840 1.00 29.33 A ATOM5248 CE3 TRP A 39 −0.901 −11.197 30.449 1.00 29.25 A ATOM 5249 CD1 TRP A39 1.741 −13.478 31.440 1.00 29.80 A ATOM 5250 NE1 TRP A 39 2.237−12.875 30.308 1.00 29.45 A ATOM 5251 CZ2 TRP A 39 1.356 −11.136 28.7261.00 29.02 A ATOM 5252 CZ3 TRP A 39 −0.854 −10.356 29.340 1.00 28.91 AATOM 5253 CH2 TRP A 39 0.269 −10.333 28.493 1.00 28.96 A ATOM 5254 C TRPA 39 −1.892 −14.593 31.255 1.00 31.85 A ATOM 5255 O TRP A 39 −2.215−14.142 30.156 1.00 31.82 A ATOM 5256 N PRO A 40 −1.571 −15.888 31.4241.00 31.95 A ATOM 5257 CD PRO A 40 −1.187 −16.569 32.675 1.00 32.13 AATOM 5258 CA PRO A 40 −1.586 −16.839 30.306 1.00 32.00 A ATOM 5259 CBPRO A 40 −1.477 −18.186 31.007 1.00 32.11 A ATOM 5260 CG PRO A 40 −0.591−17.866 32.170 1.00 31.99 A ATOM 5261 C PRO A 40 −2.830 −16.740 29.4271.00 31.94 A ATOM 5262 O PRO A 40 −2.734 −16.751 28.200 1.00 32.11 AATOM 5263 N GLU A 41 −3.995 −16.645 30.060 1.00 31.73 A ATOM 5264 CA GLUA 41 −5.258 −16.542 29.338 1.00 31.51 A ATOM 5265 CB GLU A 41 −6.433−16.620 30.319 1.00 32.22 A ATOM 5266 CG GLU A 41 −7.807 −16.488 29.6681.00 33.37 A ATOM 5267 CD GLU A 41 −8.272 −17.772 29.001 1.00 34.21 AATOM 5268 OE1 GLU A 41 −7.544 −18.301 28.131 1.00 34.63 A ATOM 5269 OE2GLU A 41 −9.374 −18.251 29.351 1.00 34.59 A ATOM 5270 C GLU A 41 −5.344−15.236 28.550 1.00 30.86 A ATOM 5271 O GLU A 41 −5.612 −15.240 27.3471.00 30.86 A ATOM 5272 N ILE A 42 −5.116 −14.122 29.239 1.00 29.82 AATOM 5273 CA ILE A 42 −5.174 −12.797 28.624 1.00 28.89 A ATOM 5274 CBILE A 42 −4.914 −11.697 29.673 1.00 29.12 A ATOM 5275 CG2 ILE A 42−4.936 −10.323 29.011 1.00 29.10 A ATOM 5276 CG1 ILE A 42 −5.973 −11.78030.776 1.00 29.24 A ATOM 5277 CD1 ILE A 42 −5.692 −10.894 31.969 1.0029.54 A ATOM 5278 C ILE A 42 −4.162 −12.637 27.492 1.00 28.04 A ATOM5279 O ILE A 42 −4.476 −12.078 26.442 1.00 27.96 A ATOM 5280 N LYS A 43−2.949 −13.128 27.718 1.00 27.12 A ATOM 5281 CA LYS A 43 −1.877 −13.04126.733 1.00 26.46 A ATOM 5282 CB LYS A 43 −0.644 −13.791 27.243 1.0026.21 A ATOM 5283 CG LYS A 43 0.542 −13.791 26.286 1.00 26.04 A ATOM5284 CD LYS A 43 1.639 −14.723 26.785 1.00 25.92 A ATOM 5285 CE LYS A 432.864 −14.705 25.878 1.00 26.04 A ATOM 5286 NZ LYS A 43 3.565 −13.38925.888 1.00 25.88 A ATOM 5287 C LYS A 43 −2.282 −13.599 25.371 1.0026.05 A ATOM 5288 O LYS A 43 −1.989 −13.002 24.333 1.00 25.81 A ATOM5328 N GLY A 49 0.690 −10.284 22.410 1.00 14.48 A ATOM 5329 CA GLY A 490.907 −10.936 23.690 1.00 14.19 A ATOM 5330 C GLY A 49 1.776 −10.25024.725 1.00 14.00 A ATOM 5331 O GLY A 49 2.495 −10.913 25.474 1.00 13.78A ATOM 5332 N LYS A 50 1.702 −8.928 24.792 1.00 13.70 A ATOM 5333 CA LYSA 50 2.505 −8.180 25.749 1.00 13.72 A ATOM 5334 CB LYS A 50 3.703 −7.54425.032 1.00 14.43 A ATOM 5335 CG LYS A 50 4.612 −8.550 24.344 1.00 15.06A ATOM 5336 CD LYS A 50 5.479 −9.277 25.357 1.00 15.66 A ATOM 5337 CELYS A 50 6.250 −10.411 24.705 1.00 16.36 A ATOM 5338 NZ LYS A 50 6.972−9.943 23.493 1.00 16.93 A ATOM 5339 C LYS A 50 1.689 −7.085 26.416 1.0013.59 A ATOM 5340 O LYS A 50 0.670 −6.644 25.888 1.00 13.10 A ATOM 5341N ILE A 51 2.142 −6.661 27.588 1.00 13.34 A ATOM 5342 CA ILE A 51 1.484−5.588 28.305 1.00 13.51 A ATOM 5343 CB ILE A 51 0.720 −6.100 29.5441.00 14.11 A ATOM 5344 CG2 ILE A 51 −0.628 −6.656 29.113 1.00 14.02 AATOM 5345 CG1 ILE A 51 1.563 −7.135 30.299 1.00 14.40 A ATOM 5346 CD1ILE A 51 0.909 −7.639 31.571 1.00 15.17 A ATOM 5347 C ILE A 51 2.543−4.578 28.724 1.00 13.35 A ATOM 5348 O ILE A 51 3.731 −4.892 28.769 1.0013.56 A ATOM 5349 N PRO A 52 2.122 −3.355 29.061 1.00 13.08 A ATOM 5350CD PRO A 52 3.043 −2.244 29.369 1.00 13.17 A ATOM 5351 CA PRO A 52 0.732−2.892 29.086 1.00 12.94 A ATOM 5352 CB PRO A 52 0.838 −1.561 29.8131.00 12.82 A ATOM 5353 CG PRO A 52 2.132 −1.022 29.259 1.00 13.02 A ATOM5354 C PRO A 52 0.017 −2.716 27.749 1.00 12.81 A ATOM 5355 O PRO A 520.625 −2.677 26.677 1.00 12.35 A ATOM 5356 N ILE A 53 −1.300 −2.61127.846 1.00 12.88 A ATOM 5357 CA ILE A 53 −2.140 −2.343 26.697 1.0013.33 A ATOM 5358 CB ILE A 53 −2.916 −3.585 26.200 1.00 13.90 A ATOM5359 CG2 ILE A 53 −1.950 −4.591 25.585 1.00 14.50 A ATOM 5360 CG1 ILE A53 −3.736 −4.186 27.339 1.00 14.62 A ATOM 5361 CD1 ILE A 53 −4.703−5.260 26.878 1.00 15.26 A ATOM 5362 C ILE A 53 −3.132 −1.312 27.2131.00 13.08 A ATOM 5363 O ILE A 53 −3.373 −1.222 28.421 1.00 13.05 A ATOM5423 N HIS A 62 −1.221 −0.970 22.034 1.00 11.06 A ATOM 5424 CA HIS A 62−0.137 −1.598 22.788 1.00 10.38 A ATOM 5425 CB HIS A 62 0.135 −3.02922.287 1.00 10.67 A ATOM 5426 CG HIS A 62 0.735 −3.103 20.917 1.00 11.13A ATOM 5427 CD2 HIS A 62 1.972 −3.468 20.504 1.00 10.67 A ATOM 5428 ND1HIS A 62 0.027 −2.801 19.773 1.00 11.52 A ATOM 5429 CE1 HIS A 62 0.800−2.978 18.718 1.00 11.13 A ATOM 5430 NE2 HIS A 62 1.987 −3.383 19.1341.00 12.00 A ATOM 5431 C HIS A 62 1.136 −0.748 22.707 1.00 9.83 A ATOM5432 O HIS A 62 1.162 0.263 22.007 1.00 9.03 A ATOM 5433 N GLN A 632.169 −1.173 23.436 1.00 9.33 A ATOM 5434 CA GLN A 63 3.456 −0.48623.515 1.00 8.74 A ATOM 5435 CB GLN A 63 4.009 −0.166 22.119 1.00 8.90 AATOM 5436 CG GLN A 63 4.690 −1.358 21.414 1.00 8.45 A ATOM 5437 CD GLN A63 6.016 −1.771 22.058 1.00 9.03 A ATOM 5438 OE1 GLN A 63 6.588 −1.03222.858 1.00 7.87 A ATOM 5439 NE2 GLN A 63 6.513 −2.954 21.691 1.00 8.38A ATOM 5440 C GLN A 63 3.316 0.778 24.362 1.00 8.66 A ATOM 5441 O GLN A63 2.739 1.783 23.938 1.00 7.74 A ATOM 5442 N SER A 64 3.855 0.70425.574 1.00 8.31 A ATOM 5443 CA SER A 64 3.766 1.789 26.543 1.00 8.33 AATOM 5444 CB SER A 64 4.595 1.446 27.787 1.00 8.01 A ATOM 5445 OG SER A64 5.978 1.416 27.493 1.00 7.87 A ATOM 5446 C SER A 64 4.153 3.17226.040 1.00 8.36 A ATOM 5447 O SER A 64 3.435 4.133 26.290 1.00 8.26 AATOM 5448 N LEU A 65 5.274 3.287 25.333 1.00 8.41 A ATOM 5449 CA LEU A65 5.708 4.601 24.866 1.00 8.36 A ATOM 5450 CB LEU A 65 7.197 4.56824.514 1.00 8.81 A ATOM 5451 CG LEU A 65 8.082 4.104 25.687 1.00 9.51 AATOM 5452 CD1 LEU A 65 9.553 4.275 25.322 1.00 10.70 A ATOM 5453 CD2 LEUA 65 7.763 4.915 26.941 1.00 9.59 A ATOM 5454 C LEU A 65 4.867 5.10223.691 1.00 8.52 A ATOM 5455 O LEU A 65 4.659 6.308 23.540 1.00 8.38 AATOM 5662 N ASP A 93 13.380 7.412 24.678 1.00 8.42 A ATOM 5663 CA ASP A93 13.975 6.203 24.118 1.00 9.01 A ATOM 5664 CB ASP A 93 14.076 6.29122.584 1.00 9.85 A ATOM 5665 CG ASP A 93 12.788 5.838 21.886 1.00 11.05A ATOM 5666 OD1 ASP A 93 12.750 5.784 20.630 1.00 11.80 A ATOM 5667 OD2ASP A 93 11.809 5.531 22.605 1.00 11.10 A ATOM 5668 C ASP A 93 15.3445.869 24.740 1.00 8.95 A ATOM 5669 O ASP A 93 15.656 4.696 24.951 1.009.47 A ATOM 5670 N THR A 94 16.156 6.881 25.036 1.00 8.96 A ATOM 5671 CATHR A 94 17.462 6.638 25.661 1.00 8.70 A ATOM 5672 CB THR A 94 18.2407.965 25.849 1.00 9.08 A ATOM 5673 OG1 THR A 94 18.678 8.430 24.568 1.008.81 A ATOM 5674 CG2 THR A 94 19.462 7.778 26.759 1.00 8.34 A ATOM 5675C THR A 94 17.264 5.948 27.017 1.00 9.09 A ATOM 5676 O THR A 94 17.9674.987 27.347 1.00 8.99 A ATOM 5677 N LEU A 95 16.302 6.442 27.792 1.008.65 A ATOM 5678 CA LEU A 95 15.996 5.867 29.094 1.00 9.14 A ATOM 5679CB LEU A 95 14.965 6.725 29.838 1.00 9.16 A ATOM 5680 CG LEU A 95 15.4548.091 30.320 1.00 9.32 A ATOM 5681 CD1 LEU A 95 14.308 8.874 30.967 1.009.37 A ATOM 5682 CD2 LEU A 95 16.580 7.876 31.328 1.00 9.77 A ATOM 5683C LEU A 95 15.462 4.452 28.934 1.00 9.18 A ATOM 5684 O LEU A 95 15.8913.539 29.634 1.00 8.68 A ATOM 5685 N ASP A 96 14.529 4.272 28.003 1.009.39 A ATOM 5686 CA ASP A 96 13.950 2.960 27.759 1.00 9.93 A ATOM 5687CB ASP A 96 12.878 3.058 26.668 1.00 11.27 A ATOM 5688 CG ASP A 9612.035 1.796 26.564 1.00 12.51 A ATOM 5689 OD1 ASP A 96 11.700 1.22027.616 1.00 14.48 A ATOM 5690 OD2 ASP A 96 11.698 1.382 25.444 1.0013.59 A ATOM 5691 C ASP A 96 15.051 1.981 27.354 1.00 9.66 A ATOM 5692 OASP A 96 15.094 0.854 27.845 1.00 9.47 A ATOM 5693 N ASP A 97 15.9512.419 26.476 1.00 9.43 A ATOM 5694 CA ASP A 97 17.054 1.567 26.034 1.009.98 A ATOM 5695 CB ASP A 97 18.033 2.334 25.134 1.00 9.49 A ATOM 5696CG ASP A 97 17.466 2.650 23.760 1.00 10.73 A ATOM 5697 OD1 ASP A 9718.142 3.390 23.013 1.00 10.05 A ATOM 5698 OD2 ASP A 97 16.365 2.16423.425 1.00 10.69 A ATOM 5699 C ASP A 97 17.845 1.038 27.230 1.00 10.11A ATOM 5700 O ASP A 97 18.159 −0.150 27.296 1.00 10.03 A ATOM 5701 N PHEA 98 18.185 1.923 28.164 1.00 10.63 A ATOM 5702 CA PHE A 98 18.965 1.50729.325 1.00 11.09 A ATOM 5703 CB PHE A 98 19.440 2.717 30.134 1.00 11.78A ATOM 5704 CG PHE A 98 20.383 2.358 31.255 1.00 12.44 A ATOM 5705 CD1PHE A 98 21.628 1.793 30.983 1.00 12.99 A ATOM 5706 CD2 PHE A 98 20.0162.555 32.579 1.00 12.82 A ATOM 5707 CE1 PHE A 98 22.494 1.425 32.0221.00 13.35 A ATOM 5708 CE2 PHE A 98 20.869 2.193 33.623 1.00 13.21 AATOM 5709 CZ PHE A 98 22.109 1.627 33.343 1.00 13.21 A ATOM 5710 C PHE A98 18.181 0.565 30.231 1.00 11.33 A ATOM 5711 O PHE A 98 18.683 −0.49430.616 1.00 11.57 A ATOM 5712 N MET A 99 16.951 0.944 30.568 1.00 11.37A ATOM 5713 CA MET A 99 16.125 0.113 31.429 1.00 12.06 A ATOM 5714 CBMET A 99 14.782 0.796 31.715 1.00 12.55 A ATOM 5715 CG MET A 99 14.8942.142 32.413 1.00 13.10 A ATOM 5716 SD MET A 99 15.806 2.070 33.972 1.0014.07 A ATOM 5717 CE MET A 99 14.630 1.211 35.020 1.00 14.27 A ATOM 5718C MET A 99 15.877 −1.260 30.812 1.00 12.60 A ATOM 5719 O MET A 99 15.754−2.253 31.528 1.00 12.65 A ATOM 5720 N SER A 100 15.807 −1.316 29.4841.00 12.96 A ATOM 5721 CA SER A 100 15.567 −2.576 28.784 1.00 13.81 AATOM 5722 CB SER A 100 15.121 −2.302 27.344 1.00 14.23 A ATOM 5723 OGSER A 100 13.828 −1.725 27.328 1.00 15.92 A ATOM 5724 C SER A 100 16.789−3.494 28.785 1.00 14.13 A ATOM 5725 O SER A 100 16.669 −4.686 28.5071.00 14.04 A ATOM 5726 N CYS A 101 17.959 −2.938 29.097 1.00 14.67 AATOM 5727 CA CYS A 101 19.187 −3.723 29.152 1.00 15.64 A ATOM 5728 CBCYS A 101 20.415 −2.812 29.235 1.00 16.10 A ATOM 5729 SG CYS A 10120.893 −2.013 27.701 1.00 17.92 A ATOM 5730 C CYS A 101 19.197 −4.67030.350 1.00 15.85 A ATOM 5731 O CYS A 101 19.926 −5.662 30.350 1.0015.88 A ATOM 5732 N PHE A 102 18.404 −4.361 31.373 1.00 15.73 A ATOM5733 CA PHE A 102 18.343 −5.214 32.562 1.00 15.76 A ATOM 5734 CB PHE A102 17.748 −4.462 33.754 1.00 15.27 A ATOM 5735 CG PHE A 102 18.613−3.348 34.258 1.00 15.10 A ATOM 5736 CD1 PHE A 102 18.642 −2.125 33.6001.00 14.99 A ATOM 5737 CD2 PHE A 102 19.414 −3.527 35.380 1.00 14.73 AATOM 5738 CE1 PHE A 102 19.457 −1.092 34.050 1.00 15.09 A ATOM 5739 CE2PHE A 102 20.237 −2.500 35.841 1.00 14.94 A ATOM 5740 CZ PHE A 10220.256 −1.280 35.174 1.00 14.83 A ATOM 5741 C PHE A 102 17.505 −6.45532.295 1.00 16.19 A ATOM 5742 O PHE A 102 16.415 −6.366 31.728 1.0015.63 A ATOM 5743 N PRO A 103 18.009 −7.632 32.699 1.00 16.76 A ATOM5744 CD PRO A 103 19.356 −7.845 33.260 1.00 17.02 A ATOM 5745 CA PRO A103 17.319 −8.914 32.512 1.00 17.47 A ATOM 5746 CB PRO A 103 18.456−9.923 32.609 1.00 17.20 A ATOM 5747 CG PRO A 103 19.315 −9.315 33.6681.00 17.07 A ATOM 5748 C PRO A 103 16.246 −9.145 33.577 1.00 18.16 AATOM 5749 O PRO A 103 16.363 −10.043 34.418 1.00 18.22 A ATOM 5750 N TRPA 104 15.197 −8.331 33.525 1.00 18.78 A ATOM 5751 CA TRP A 104 14.099−8.414 34.482 1.00 19.84 A ATOM 5752 CB TRP A 104 13.017 −7.381 34.1411.00 18.95 A ATOM 5753 CG TRP A 104 13.517 −5.971 34.076 1.00 18.24 AATOM 5754 CD2 TRP A 104 13.896 −5.144 35.182 1.00 17.79 A ATOM 5755 CE2TRP A 104 14.321 −3.906 34.652 1.00 17.69 A ATOM 5756 CE3 TRP A 10413.921 −5.329 36.572 1.00 17.54 A ATOM 5757 CD1 TRP A 104 13.720 −5.22432.951 1.00 17.72 A ATOM 5758 NE1 TRP A 104 14.201 −3.981 33.289 1.0017.64 A ATOM 5759 CZ2 TRP A 104 14.765 −2.856 35.463 1.00 17.79 A ATOM5760 CZ3 TRP A 104 14.363 −4.282 37.379 1.00 17.58 A ATOM 5761 CH2 TRP A104 14.778 −3.064 36.820 1.00 17.48 A ATOM 5762 C TRP A 104 13.449−9.790 34.572 1.00 20.99 A ATOM 5763 O TRP A 104 13.031 −10.207 35.6501.00 21.33 A ATOM 5764 N ALA A 105 13.359 −10.493 33.447 1.00 22.46 AATOM 5765 CA ALA A 105 12.720 −11.807 33.434 1.00 23.88 A ATOM 5766 CBALA A 105 11.878 −11.961 32.169 1.00 23.69 A ATOM 5767 C ALA A 10513.685 −12.982 33.565 1.00 24.90 A ATOM 5768 O ALA A 105 13.262 −14.13633.576 1.00 25.13 A ATOM 5769 N GLU A 106 14.976 −12.686 33.675 1.0026.10 A ATOM 5770 CA GLU A 106 15.996 −13.721 33.803 1.00 27.43 A ATOM5771 CB GLU A 106 17.388 −13.083 33.790 1.00 27.61 A ATOM 5772 CG GLU A106 18.550 −14.065 33.842 1.00 28.16 A ATOM 5773 CD GLU A 106 18.455−15.144 32.775 1.00 28.35 A ATOM 5774 OE1 GLU A 106 17.850 −16.20033.045 1.00 28.68 A ATOM 5775 OE2 GLU A 106 18.973 −14.931 31.662 1.0028.90 A ATOM 5776 C GLU A 106 15.823 −14.543 35.077 1.00 28.31 A ATOM5777 O GLU A 106 15.898 −14.010 36.185 1.00 28.41 A ATOM 5778 N LYS A107 15.591 −15.842 34.908 1.00 29.48 A ATOM 5779 CA LYS A 107 15.420−16.754 36.038 1.00 30.63 A ATOM 5780 CB LYS A 107 14.695 −18.028 35.5941.00 31.06 A ATOM 5781 CG LYS A 107 13.187 −18.016 35.779 1.00 31.97 AATOM 5782 CD LYS A 107 12.495 −17.030 34.864 1.00 32.92 A ATOM 5783 CELYS A 107 10.983 −17.201 34.945 1.00 33.65 A ATOM 5784 NZ LYS A 10710.485 −17.067 36.346 1.00 34.05 A ATOM 5785 C LYS A 107 16.775 −17.13336.630 1.00 31.06 A ATOM 5786 O LYS A 107 16.874 −17.465 37.810 1.0031.19 A ATOM 5787 N LYS A 108 17.810 −17.094 35.796 1.00 31.69 A ATOM5788 CA LYS A 108 19.163 −17.421 36.231 1.00 32.35 A ATOM 5789 CB LYS A108 20.082 −17.563 35.017 1.00 32.50 A ATOM 5790 CG LYS A 108 19.634−18.632 34.033 1.00 32.81 A ATOM 5791 CD LYS A 108 20.454 −18.602 32.7571.00 33.35 A ATOM 5792 CE LYS A 108 19.977 −19.664 31.777 1.00 33.34 AATOM 5793 NZ LYS A 108 20.660 −19.552 30.454 1.00 33.69 A ATOM 5794 CLYS A 108 19.668 −16.305 37.143 1.00 32.68 A ATOM 5795 O LYS A 10820.180 −15.288 36.675 1.00 32.69 A ATOM 5796 N GLN A 109 19.518 −16.51038.447 1.00 33.05 A ATOM 5797 CA GLN A 109 19.923 −15.529 39.443 1.0033.40 A ATOM 5798 CB GLN A 109 19.719 −16.101 40.846 1.00 34.05 A ATOM5799 CG GLN A 109 18.943 −15.175 41.763 1.00 34.95 A ATOM 5800 CD GLN A109 17.561 −14.854 41.223 1.00 35.27 A ATOM 5801 OE1 GLN A 109 16.934−13.878 41.633 1.00 35.73 A ATOM 5802 NE2 GLN A 109 17.077 −15.68240.301 1.00 35.62 A ATOM 5803 C GLN A 109 21.360 −15.042 39.293 1.0033.21 A ATOM 5804 O GLN A 109 21.619 −13.842 39.374 1.00 33.28 A ATOM5805 N ASP A 110 22.290 −15.966 39.078 1.00 32.78 A ATOM 5806 CA ASP A110 23.692 −15.597 38.927 1.00 32.30 A ATOM 5807 CB ASP A 110 24.569−16.852 38.841 1.00 32.93 A ATOM 5808 CG ASP A 110 24.303 −17.670 37.5921.00 33.42 A ATOM 5809 OD1 ASP A 110 23.137 −18.065 37.371 1.00 33.92 AATOM 5810 OD2 ASP A 110 25.263 −17.921 36.832 1.00 33.95 A ATOM 5811 CASP A 110 23.891 −14.734 37.684 1.00 31.55 A ATOM 5812 O ASP A 11024.641 −13.759 37.708 1.00 31.47 A ATOM 5813 N VAL A 111 23.211 −15.09636.600 1.00 30.50 A ATOM 5814 CA VAL A 111 23.310 −14.352 35.350 1.0029.55 A ATOM 5815 CB VAL A 111 22.661 −15.130 34.188 1.00 29.61 A ATOM5816 CG1 VAL A 111 22.743 −14.322 32.907 1.00 29.78 A ATOM 5817 CG2 VALA 111 23.353 −16.469 34.017 1.00 29.84 A ATOM 5818 C VAL A 111 22.613−13.000 35.485 1.00 28.61 A ATOM 5819 O VAL A 111 23.069 −11.995 34.9391.00 28.38 A ATOM 5820 N LYS A 112 21.509 −12.986 36.224 1.00 27.55 AATOM 5821 CA LYS A 112 20.746 −11.763 36.435 1.00 26.48 A ATOM 5822 CBLYS A 112 19.414 −12.083 37.117 1.00 26.47 A ATOM 5823 CG LYS A 11218.452 −10.907 37.177 1.00 25.94 A ATOM 5824 CD LYS A 112 17.173 −11.27837.904 1.00 26.05 A ATOM 5825 CE LYS A 112 16.181 −10.125 37.906 1.0025.77 A ATOM 5826 NZ LYS A 112 14.951 −10.457 38.676 1.00 25.64 A ATOM5827 C LYS A 112 21.523 −10.765 37.287 1.00 26.12 A ATOM 5828 O LYS A112 21.631 −9.589 36.941 1.00 25.60 A ATOM 5829 N GLU A 113 22.062−11.243 38.404 1.00 25.24 A ATOM 5830 CA GLU A 113 22.818 −10.393 39.3141.00 25.10 A ATOM 5831 CB GLU A 113 23.128 −11.159 40.605 1.00 25.39 AATOM 5832 CG GLU A 113 23.862 −10.347 41.669 1.00 25.63 A ATOM 5833 CDGLU A 113 23.026 −9.213 42.248 1.00 25.83 A ATOM 5834 OE1 GLU A 11323.522 −8.525 43.170 1.00 25.56 A ATOM 5835 OE2 GLU A 113 21.880 −9.00841.786 1.00 25.58 A ATOM 5836 C GLU A 113 24.113 −9.891 38.676 1.0024.67 A ATOM 5837 O GLU A 113 24.578 −8.791 38.975 1.00 24.33 A ATOM5838 N GLN A 114 24.689 −10.702 37.796 1.00 24.42 A ATOM 5839 CA GLN A114 25.926 −10.341 37.116 1.00 24.24 A ATOM 5840 CB GLN A 114 26.438−11.538 36.308 1.00 24.91 A ATOM 5841 CG GLN A 114 27.868 −11.417 35.7891.00 25.97 A ATOM 5842 CD GLN A 114 28.030 −10.372 34.700 1.00 26.74 AATOM 5843 OE1 GLN A 114 27.278 −10.353 33.723 1.00 26.88 A ATOM 5844 NE2GLN A 114 29.026 −9.502 34.856 1.00 27.12 A ATOM 5845 C GLN A 114 25.685−9.148 36.193 1.00 23.68 A ATOM 5846 O GLN A 114 26.465 −8.194 36.1801.00 23.45 A ATOM 5847 N MET A 115 24.598 −9.196 35.429 1.00 22.98 AATOM 5848 CA MET A 115 24.284 −8.113 34.503 1.00 22.57 A ATOM 5849 CBMET A 115 23.229 −8.566 33.489 1.00 24.00 A ATOM 5850 CG MET A 11522.980 −7.560 32.371 1.00 25.61 A ATOM 5851 SD MET A 115 24.507 −6.93931.592 1.00 28.29 A ATOM 5852 CE MET A 115 24.966 −8.333 30.583 1.0027.44 A ATOM 5853 C MET A 115 23.815 −6.855 35.228 1.00 21.47 A ATOM5854 O MET A 115 24.191 −5.747 34.851 1.00 20.89 A ATOM 5855 N PHE A 11622.998 −7.025 36.265 1.00 20.55 A ATOM 5856 CA PHE A 116 22.515 −5.88237.033 1.00 19.83 A ATOM 5857 CB PHE A 116 21.626 −6.334 38.195 1.0019.24 A ATOM 5858 CG PHE A 116 20.154 −6.260 37.901 1.00 18.22 A ATOM5859 CD1 PHE A 116 19.554 −7.163 37.030 1.00 17.96 A ATOM 5860 CD2 PHE A116 19.368 −5.284 38.501 1.00 17.91 A ATOM 5861 CE1 PHE A 116 18.186−7.096 36.761 1.00 17.74 A ATOM 5862 CE2 PHE A 116 18.001 −5.205 38.2411.00 17.75 A ATOM 5863 CZ PHE A 116 17.409 −6.114 37.368 1.00 17.62 AATOM 5864 C PHE A 116 23.701 −5.110 37.593 1.00 20.07 A ATOM 5865 O PHEA 116 23.789 −3.891 37.450 1.00 19.59 A ATOM 6152 N TYR A 152 9.21110.332 32.716 1.00 8.70 A ATOM 6153 CA TYR A 152 9.897 9.070 32.511 1.008.91 A ATOM 6154 CB TYR A 152 10.120 8.824 31.021 1.00 9.31 A ATOM 6155CG TYR A 152 10.158 7.355 30.660 1.00 10.11 A ATOM 6156 CD1 TYR A 1529.197 6.466 31.160 1.00 10.35 A ATOM 6157 CE1 TYR A 152 9.215 5.10930.811 1.00 10.49 A ATOM 6158 CD2 TYR A 152 11.137 6.854 29.804 1.0010.28 A ATOM 6159 CE2 TYR A 152 11.160 5.505 29.448 1.00 10.37 A ATOM6160 CZ TYR A 152 10.206 4.642 29.950 1.00 10.60 A ATOM 6161 OH TYR A152 10.245 3.314 29.587 1.00 10.57 A ATOM 6162 C TYR A 152 11.211 9.03333.272 1.00 9.20 A ATOM 6163 O TYR A 152 11.622 7.982 33.759 1.00 9.19 AATOM 6164 N TRP A 153 11.869 10.180 33.386 1.00 9.22 A ATOM 6165 CA TRPA 153 13.113 10.224 34.135 1.00 9.64 A ATOM 6166 CB TRP A 153 13.75211.613 34.067 1.00 10.03 A ATOM 6167 CG TRP A 153 14.748 11.836 35.1571.00 10.79 A ATOM 6168 CD2 TRP A 153 15.900 11.033 35.441 1.00 11.30 AATOM 6169 CE2 TRP A 153 16.521 11.583 36.585 1.00 11.43 A ATOM 6170 CE3TRP A 153 16.467 9.899 34.841 1.00 11.63 A ATOM 6171 CD1 TRP A 15314.717 12.816 36.111 1.00 10.88 A ATOM 6172 NE1 TRP A 153 15.780 12.66936.974 1.00 11.27 A ATOM 6173 CZ2 TRP A 153 17.682 11.040 37.142 1.0011.66 A ATOM 6174 CZ3 TRP A 153 17.629 9.354 35.398 1.00 12.00 A ATOM6175 CH2 TRP A 153 18.221 9.931 36.539 1.00 11.19 A ATOM 6176 C TRP A153 12.836 9.867 35.593 1.00 9.64 A ATOM 6177 O TRP A 153 13.518 9.02236.175 1.00 9.85 A ATOM 6178 N GLU A 154 11.827 10.504 36.177 1.00 9.88A ATOM 6179 CA GLU A 154 11.491 10.260 37.570 1.00 9.73 A ATOM 6180 CBGLU A 154 10.379 11.222 38.007 1.00 10.24 A ATOM 6181 CG GLU A 15410.187 11.310 39.509 1.00 11.28 A ATOM 6182 CD GLU A 154 9.315 10.19940.035 1.00 11.50 A ATOM 6183 OE1 GLU A 154 9.291 9.987 41.267 1.0012.33 A ATOM 6184 OE2 GLU A 154 8.645 9.543 39.207 1.00 12.17 A ATOM6185 C GLU A 154 11.081 8.802 37.785 1.00 9.53 A ATOM 6186 O GLU A 15411.468 8.180 38.776 1.00 9.12 A ATOM 6187 N ILE A 155 10.320 8.25736.837 1.00 8.98 A ATOM 6188 CA ILE A 155 9.870 6.875 36.904 1.00 8.87 AATOM 6189 CB ILE A 155 8.810 6.599 35.815 1.00 8.72 A ATOM 6190 CG2 ILEA 155 8.550 5.097 35.683 1.00 9.06 A ATOM 6191 CG1 ILE A 155 7.524 7.35436.173 1.00 8.74 A ATOM 6192 CD1 ILE A 155 6.467 7.383 35.064 1.00 8.73A ATOM 6193 C ILE A 155 11.035 5.888 36.782 1.00 9.35 A ATOM 6194 O ILEA 155 11.180 4.986 37.609 1.00 9.36 A ATOM 6195 N CYS A 156 11.873 6.06335.766 1.00 9.31 A ATOM 6196 CA CYS A 156 13.012 5.175 35.589 1.00 10.15A ATOM 6197 CB CYS A 156 13.734 5.471 34.269 1.00 10.37 A ATOM 6198 SGCYS A 156 12.770 5.037 32.774 1.00 11.81 A ATOM 6199 C CYS A 156 14.0085.280 36.741 1.00 10.50 A ATOM 6200 O CYS A 156 14.480 4.262 37.247 1.0010.92 A ATOM 6201 N SER A 157 14.325 6.499 37.163 1.00 10.75 A ATOM 6202CA SER A 157 15.291 6.680 38.246 1.00 10.88 A ATOM 6203 CB SER A 15715.633 8.167 38.431 1.00 11.09 A ATOM 6204 OG SER A 157 14.501 8.94838.749 1.00 11.29 A ATOM 6205 C SER A 157 14.813 6.073 39.565 1.00 11.31A ATOM 6206 O SER A 157 15.618 5.576 40.357 1.00 11.45 A ATOM 6207 N THRA 158 13.506 6.113 39.799 1.00 11.14 A ATOM 6208 CA THR A 158 12.9325.538 41.008 1.00 11.46 A ATOM 6209 CB THR A 158 11.396 5.654 40.9961.00 10.96 A ATOM 6210 OG1 THR A 158 11.028 7.026 41.168 1.00 11.35 AATOM 6211 CG2 THR A 158 10.775 4.806 42.114 1.00 10.93 A ATOM 6212 C THRA 158 13.310 4.059 41.104 1.00 11.75 A ATOM 6213 O THR A 158 13.7493.588 42.151 1.00 11.75 A ATOM 6214 N THR A 159 13.139 3.328 40.006 1.0011.91 A ATOM 6215 CA THR A 159 13.470 1.910 40.002 1.00 12.52 A ATOM6216 CB THR A 159 12.884 1.205 38.760 1.00 12.63 A ATOM 6217 OG1 THR A159 11.455 1.252 38.832 1.00 12.91 A ATOM 6218 CG2 THR A 159 13.327−0.263 38.705 1.00 12.73 A ATOM 6219 C THR A 159 14.978 1.666 40.0841.00 12.45 A ATOM 6220 O THR A 159 15.424 0.723 40.739 1.00 12.48 A ATOM6221 N LEU A 160 15.767 2.516 39.436 1.00 12.52 A ATOM 6222 CA LEU A 16017.215 2.356 39.490 1.00 12.72 A ATOM 6223 CB LEU A 160 17.908 3.35538.555 1.00 12.33 A ATOM 6224 CG LEU A 160 17.690 3.148 37.047 1.0013.04 A ATOM 6225 CD1 LEU A 160 18.367 4.267 36.268 1.00 12.38 A ATOM6226 CD2 LEU A 160 18.247 1.793 36.629 1.00 12.53 A ATOM 6227 C LEU A160 17.716 2.563 40.922 1.00 12.87 A ATOM 6228 O LEU A 160 18.607 1.85041.380 1.00 13.07 A ATOM 6229 N LEU A 161 17.130 3.528 41.628 1.00 13.22A ATOM 6230 CA LEU A 161 17.530 3.828 43.000 1.00 13.77 A ATOM 6231 CBLEU A 161 16.833 5.102 43.490 1.00 13.77 A ATOM 6232 CG LEU A 161 17.3146.417 42.863 1.00 13.80 A ATOM 6233 CD1 LEU A 161 16.371 7.552 43.2411.00 13.46 A ATOM 6234 CD2 LEU A 161 18.736 6.723 43.329 1.00 13.49 AATOM 6235 C LEU A 161 17.252 2.684 43.967 1.00 14.34 A ATOM 6236 O LEU A161 17.839 2.619 45.050 1.00 14.37 A ATOM 6237 N VAL A 162 16.350 1.79243.578 1.00 14.42 A ATOM 6238 CA VAL A 162 16.019 0.639 44.404 1.0015.39 A ATOM 6239 CB VAL A 162 14.826 −0.146 43.813 1.00 15.43 A ATOM6240 CG1 VAL A 162 14.643 −1.467 44.565 1.00 15.56 A ATOM 6241 CG2 VAL A162 13.559 0.698 43.910 1.00 15.37 A ATOM 6242 C VAL A 162 17.232 −0.28944.493 1.00 16.01 A ATOM 6243 O VAL A 162 17.490 −0.899 45.535 1.0016.21 A ATOM 6244 N PHE A 163 17.982 −0.381 43.399 1.00 16.34 A ATOM6245 CA PHE A 163 19.160 −1.237 43.354 1.00 17.20 A ATOM 6246 CB PHE A163 19.218 −1.999 42.026 1.00 17.31 A ATOM 6247 CG PHE A 163 17.979−2.791 41.729 1.00 18.00 A ATOM 6248 CD1 PHE A 163 16.865 −2.177 41.1731.00 18.03 A ATOM 6249 CD2 PHE A 163 17.917 −4.149 42.029 1.00 18.06 AATOM 6250 CE1 PHE A 163 15.704 −2.900 40.922 1.00 18.23 A ATOM 6251 CE2PHE A 163 16.757 −4.884 41.782 1.00 18.01 A ATOM 6252 CZ PHE A 16315.649 −4.258 41.227 1.00 18.18 A ATOM 6253 C PHE A 163 20.470 −0.48243.553 1.00 17.48 A ATOM 6254 O PHE A 163 21.473 −1.078 43.937 1.0017.90 A ATOM 6528 N THR A 197 4.591 −0.941 45.453 1.00 17.89 A ATOM 6529CA THR A 197 5.221 −2.157 44.953 1.00 17.58 A ATOM 6530 CB THR A 1974.623 −2.571 43.592 1.00 17.29 A ATOM 6531 OG1 THR A 197 4.796 −1.50142.652 1.00 17.06 A ATOM 6532 CG2 THR A 197 3.135 −2.881 43.732 1.0017.03 A ATOM 6533 C THR A 197 6.712 −1.903 44.780 1.00 17.29 A ATOM 6534O THR A 197 7.139 −0.757 44.661 1.00 17.19 A ATOM 6535 N LYS A 198 7.507−2.967 44.775 1.00 17.12 A ATOM 6536 CA LYS A 198 8.948 −2.813 44.6201.00 17.28 A ATOM 6537 CB LYS A 198 9.647 −4.168 44.727 1.00 17.40 AATOM 6538 CG LYS A 198 11.159 −4.088 44.582 1.00 17.55 A ATOM 6539 CDLYS A 198 11.792 −5.459 44.688 1.00 17.80 A ATOM 6540 CE LYS A 19813.304 −5.355 44.747 1.00 17.96 A ATOM 6541 NZ LYS A 198 13.944 −6.69244.918 1.00 19.01 A ATOM 6542 C LYS A 198 9.292 −2.172 43.280 1.00 17.06A ATOM 6543 O LYS A 198 9.996 −1.163 43.225 1.00 16.95 A ATOM 6544 N LEUA 199 8.783 −2.762 42.205 1.00 17.25 A ATOM 6545 CA LEU A 199 9.049−2.271 40.860 1.00 17.51 A ATOM 6546 CB LEU A 199 9.557 −3.420 39.9871.00 18.10 A ATOM 6547 CG LEU A 199 10.722 −4.239 40.550 1.00 18.31 AATOM 6548 CD1 LEU A 199 11.046 −5.365 39.591 1.00 18.98 A ATOM 6549 CD2LEU A 199 11.941 −3.350 40.768 1.00 18.60 A ATOM 6550 C LEU A 199 7.804−1.655 40.228 1.00 17.54 A ATOM 6551 O LEU A 199 6.789 −1.503 40.9431.00 17.46 A ATOM 6552 OXT LEU A 199 7.864 −1.331 39.025 1.00 17.38 AATOM 6613 N1 GSH H 200 8.267 −2.783 25.084 1.00 18.14 H ATOM 6614 CA1GSH H 200 6.892 −3.012 25.512 1.00 18.05 H ATOM 6615 C1 GSH H 200 6.253−1.716 26.049 1.00 17.74 H ATOM 6616 O11 GSH H 200 6.974 −0.743 26.3001.00 17.76 H ATOM 6617 O12 GSH H 200 4.957 −1.770 26.305 1.00 17.69 HATOM 6618 CB1 GSH H 200 6.915 −4.033 26.658 1.00 18.51 H ATOM 6619 CG1GSH H 200 6.911 −5.492 26.184 1.00 19.29 H ATOM 6620 CD1 GSH H 200 7.126−6.355 27.445 1.00 18.72 H ATOM 6621 OE1 GSH H 200 8.184 −6.947 27.5931.00 19.64 H ATOM 6622 N2 GSH H 200 6.110 −6.407 28.322 1.00 18.69 HATOM 6623 CA2 GSH H 200 6.216 −7.299 29.489 1.00 18.57 H ATOM 6624 C2GSH H 200 5.273 −8.489 29.291 1.00 19.14 H ATOM 6625 O2 GSH H 200 4.151−8.358 28.784 1.00 19.07 H ATOM 6626 CB2 GSH H 200 5.800 −6.596 30.7991.00 18.29 H ATOM 6627 SG2 GSH H 200 7.094 −5.503 31.467 1.00 17.57 HATOM 6628 N3 GSH H 200 5.713 −9.677 29.767 1.00 19.66 H ATOM 6629 CA3GSH H 200 4.866 −10.887 29.805 1.00 20.05 H ATOM 6630 C3 GSH H 200 5.256−11.824 28.677 1.00 20.59 H ATOM 6631 O31 GSH H 200 4.643 −12.911 28.6231.00 20.61 H ATOM 6632 O32 GSH H 200 6.164 −11.461 27.881 1.00 20.69 HATOM 6633 CA + 2 CA2 M 900 12.319 1.399 22.690 1.00 23.39 M ATOM 6700OH2 WAT S 68 14.121 2.911 22.047 1.00 14.43 S ATOM 6701 OH2 WAT S 6910.382 0.015 22.374 1.00 17.83 S ATOM 6702 OH2 WAT S 70 6.835 1.58723.510 1.00 10.00 S ATOM 6703 OH2 WAT S 71 9.084 0.596 24.637 1.00 20.95S ATOM 6704 OH2 WAT S 72 7.464 2.364 29.866 1.00 18.58 S ATOM 6705 OH2WAT S 73 6.627 3.292 32.747 1.00 10.51 S ATOM 6706 OH2 WAT S 74 10.027−0.425 37.514 1.00 16.92 S ATOM 6707 OH2 WAT S 75 8.932 1.748 36.2051.00 14.34 S ATOM 6708 OH2 WAT S 76 9.214 3.513 38.532 1.00 18.39 S ATOM6736 OH2 WAT S 106 8.886 −7.534 20.205 1.00 13.51 S ATOM 6737 OH2 WAT S107 3.110 −4.937 22.720 1.00 12.05 S ATOM 6738 OH2 WAT S 108 0.868−6.588 23.134 1.00 10.94 S ATOM 6739 OH2 WAT S 109 5.765 −8.770 20.6681.00 22.48 S ATOM 6740 OH2 WAT S 110 7.826 −6.141 22.398 1.00 11.14 SATOM 6741 OH2 WAT S 111 5.382 −6.173 21.467 1.00 10.04 S ATOM 6742 OH2WAT S 112 13.216 −1.032 21.636 1.00 18.10 S ATOM 6744 OH2 WAT S 11417.856 −1.808 25.058 1.00 20.41 S ATOM 6760 OH2 WAT S 130 3.197 −14.23220.833 1.00 51.90 S ATOM 6991 OH2 WAT S 374 1.473 2.207 40.356 1.0010.67 S ATOM 6992 OH2 WAT S 375 4.951 1.805 44.037 1.00 15.41 S ATOM7014 OH2 WAT S 399 −1.260 −6.795 21.531 1.00 15.82 S ATOM 7015 OH2 WAT S400 −2.774 −4.748 20.376 1.00 27.99 S ATOM 7018 OH2 WAT S 403 2.5770.177 41.980 1.00 13.62 S ATOM 7019 OH2 WAT S 404 0.564 −8.538 39.0361.00 23.05 S ATOM 7020 OH2 WAT S 405 8.238 −9.999 31.265 1.00 29.66 SATOM 7040 OH2 WAT S 426 11.203 0.001 32.951 1.00 36.44 S ATOM 7041 OH2WAT S 428 15.066 −17.180 32.416 1.00 31.37 S ATOM 7042 OH2 WAT S 42910.965 −7.436 30.782 1.00 46.48 S ATOM 7053 OH2 WAT S 443 −2.454 −1.32635.257 1.00 9.90 S ATOM 7075 OH2 WAT S 476 9.258 −15.961 22.392 1.0035.74 S ATOM 7079 OH2 WAT S 484 18.667 −6.199 25.509 1.00 51.86 S ATOM7181 OH2 WAT S 609 14.259 0.633 24.144 1.00 13.45 S ATOM 7185 OH2 WAT S616 6.184 −5.556 45.296 1.00 23.90 S ATOM 7186 OH2 WAT S 617 8.234−7.048 46.247 1.00 26.45 S ATOM 7201 OH2 WAT S 637 8.943 −7.562 24.5941.00 21.20 S ATOM 7202 OH2 WAT S 638 10.718 −9.017 21.394 1.00 20.69 SATOM 7203 OH2 WAT S 639 6.772 −12.758 20.621 1.00 31.01 S ATOM 7204 OH2WAT S 640 4.298 −12.631 22.679 1.00 44.61 S ATOM 7205 OH2 WAT S 64211.438 −5.078 25.419 1.00 41.38 S ATOM 7215 OH2 WAT S 657 2.956 −3.35225.272 1.00 13.15 S ATOM 7232 OH2 WAT S 690 14.369 −9.780 30.964 1.0044.36 S ATOM 7233 OH2 WAT S 692 18.178 −7.756 40.325 1.00 19.70 S ATOM7235 OH2 WAT S 696 7.112 −5.132 42.047 1.00 21.00 S ATOM 7237 OH2 WAT S698 8.595 −7.307 41.589 1.00 30.04 S ATOM 7238 OH2 WAT S 699 13.321−7.321 42.140 1.00 27.80 S ATOM 7240 OH2 WAT S 702 −6.903 −2.845 28.8121.00 20.55 S ATOM 7245 OH2 WAT S 707 10.773 3.112 22.561 1.00 18.01 SATOM 7249 OH2 WAT S 713 14.133 −12.827 37.720 1.00 37.72 S ATOM 7257 OH2WAT S 729 9.660 −4.357 34.020 1.00 40.28 S ATOM 7260 OH2 WAT S 73510.625 −2.519 35.392 1.00 46.30 S ATOM 7291 OH2 WAT S 783 8.130 −9.65427.367 1.00 21.27 S ATOM 7318 OH2 WAT S 831 5.332 −11.112 19.145 1.0024.71 S ATOM 7333 OH2 WAT S 860 15.591 −0.692 20.940 1.00 38.98 S ATOM7334 OH2 WAT S 861 15.057 −5.068 23.204 1.00 45.10 S ATOM 7336 OH2 WAT S864 17.064 −8.176 25.940 1.00 41.30 S ATOM 7368 OH2 WAT S 916 4.717−6.156 42.468 1.00 32.94 S ATOM 7371 OH2 WAT S 920 19.610 −12.642 30.1751.00 31.99 S ATOM 7386 OH2 WAT S 948 12.372 1.268 20.616 1.00 22.94 SATOM 7399 OH2 WAT S 968 7.575 −13.636 26.467 1.00 40.77 S ATOM 7400 OH2WAT S 969 13.034 −12.270 21.957 1.00 29.54 S ATOM 7415 OH2 WAT T 113.128 −8.340 38.325 1.00 43.19 T ATOM 7416 OH2 WAT T 2 9.607 −8.61944.219 1.00 27.56 T ATOM 7503 OH2 WAT T 98 3.711 −6.417 45.304 1.0030.04 T ATOM 7507 OH2 WAT T 102 −3.417 −7.320 40.850 1.00 33.06 T ATOM7602 OH2 WAT T 203 14.604 −1.609 23.500 1.00 40.59 T ATOM 7612 OH2 WAT T215 4.850 −13.737 39.498 1.00 42.03 T ATOM 7613 OH2 WAT T 216 5.093−14.055 32.065 1.00 39.20 T ATOM 7616 OH2 WAT T 219 11.030 −2.293 26.0811.00 37.10 T ATOM 7619 OH2 WAT T 225 7.449 −9.230 35.544 1.00 45.80 TATOM 7620 OH2 WAT T 226 10.479 −7.325 36.925 1.00 40.53 T ATOM 7632 OH2WAT T 263 16.989 −4.269 24.857 1.00 37.79 T ATOM 7633 OH2 WAT T 26416.818 −0.589 23.119 1.00 33.03 T ATOM 7634 OH2 WAT T 265 12.877 −2.96624.468 1.00 44.25 T ATOM 7637 OH2 WAT T 268 15.829 −10.496 25.604 1.0039.46 T ATOM 7638 OH2 WAT T 269 12.401 −18.158 31.715 1.00 28.89 T ATOM7669 OH2 WAT T 341 6.084 −13.571 24.399 1.00 44.58 T ATOM 7670 OH2 WAT T342 12.132 −14.509 26.051 1.00 36.17 T ATOM 7723 OH2 WAT T 439 10.138−4.873 30.054 1.00 32.06 T

TABLE 2 Three-dimensional coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with magnesium and glutathione ATOM4966 N TYR A 8 24.798 32.294 34.444 1.00 27.67 A ATOM 4967 CA TYR A 823.375 32.556 34.622 1.00 27.57 A ATOM 4968 CB TYR A 8 22.609 31.22834.679 1.00 26.91 A ATOM 4969 CG TYR A 8 21.105 31.363 34.647 1.00 26.02A ATOM 4970 CD1 TYR A 8 20.462 31.990 33.580 1.00 25.80 A ATOM 4971 CE1TYR A 8 19.075 32.097 33.536 1.00 25.34 A ATOM 4972 CD2 TYR A 8 20.31930.843 35.674 1.00 25.72 A ATOM 4973 CE2 TYR A 8 18.935 30.943 35.6421.00 25.34 A ATOM 4974 CZ TYR A 8 18.315 31.571 34.570 1.00 25.28 A ATOM4975 OH TYR A 8 16.945 31.672 34.539 1.00 24.76 A ATOM 4976 C TYR A 823.147 33.349 35.907 1.00 28.01 A ATOM 4977 O TYR A 8 24.086 33.59136.667 1.00 28.14 A ATOM 4978 N PHE A 9 21.906 33.767 36.140 1.00 28.37A ATOM 4979 CA PHE A 9 21.572 34.518 37.349 1.00 28.74 A ATOM 4980 CBPHE A 9 20.161 35.097 37.247 1.00 28.79 A ATOM 4981 CG PHE A 9 20.03436.202 36.236 1.00 29.08 A ATOM 4982 CD1 PHE A 9 19.031 36.169 35.2731.00 29.16 A ATOM 4983 CD2 PHE A 9 20.917 37.276 36.250 1.00 29.06 AATOM 4984 CE1 PHE A 9 18.905 37.192 34.335 1.00 29.23 A ATOM 4985 CE2PHE A 9 20.800 38.303 35.319 1.00 29.41 A ATOM 4986 CZ PHE A 9 19.79238.260 34.357 1.00 29.36 A ATOM 4987 C PHE A 9 21.656 33.583 38.547 1.0028.97 A ATOM 4988 O PHE A 9 21.790 32.369 38.385 1.00 29.03 A ATOM 4989N ASN A 10 21.590 34.145 39.749 1.00 29.09 A ATOM 4990 CA ASN A 1021.650 33.326 40.952 1.00 29.24 A ATOM 4991 CB ASN A 10 22.167 34.14342.140 1.00 29.62 A ATOM 4992 CG ASN A 10 22.162 33.350 43.434 1.0030.03 A ATOM 4993 OD1 ASN A 10 22.370 32.134 43.432 1.00 30.13 A ATOM4994 ND2 ASN A 10 21.936 34.037 44.548 1.00 30.35 A ATOM 4995 C ASN A 1020.276 32.753 41.266 1.00 29.04 A ATOM 4996 O ASN A 10 19.516 33.31842.049 1.00 29.10 A ATOM 4997 N MET A 11 19.962 31.627 40.631 1.00 28.94A ATOM 4998 CA MET A 11 18.685 30.942 40.824 1.00 28.66 A ATOM 4999 CBMET A 11 17.514 31.854 40.429 1.00 29.86 A ATOM 5000 CG MET A 11 17.48332.272 38.969 1.00 31.35 A ATOM 5001 SD MET A 11 16.034 33.301 38.5401.00 33.72 A ATOM 5002 CE MET A 11 16.695 34.947 38.769 1.00 33.16 AATOM 5003 C MET A 11 18.663 29.681 39.972 1.00 27.66 A ATOM 5004 O MET A11 19.541 29.479 39.139 1.00 27.28 A ATOM 5005 N ARG A 12 17.674 28.82240.193 1.00 26.89 A ATOM 5006 CA ARG A 12 17.568 27.598 39.410 1.0025.99 A ATOM 5007 CB ARG A 12 16.467 26.700 39.978 1.00 26.19 A ATOM5008 CG ARG A 12 16.714 26.250 41.418 1.00 26.84 A ATOM 5009 CD ARG A 1215.638 25.265 41.874 1.00 26.77 A ATOM 5010 NE ARG A 12 14.298 25.83541.763 1.00 27.30 A ATOM 5011 CZ ARG A 12 13.794 26.737 42.598 1.0027.44 A ATOM 5012 NH1 ARG A 12 14.518 27.177 43.621 1.00 27.56 A ATOM5013 NH2 ARG A 12 12.570 27.209 42.404 1.00 27.81 A ATOM 5014 C ARG A 1217.236 28.011 37.977 1.00 25.35 A ATOM 5015 O ARG A 12 18.030 27.80037.065 1.00 25.01 A ATOM 5016 N GLY A 13 16.062 28.607 37.797 1.00 24.64A ATOM 5017 CA GLY A 13 15.645 29.067 36.485 1.00 23.90 A ATOM 5018 CGLY A 13 15.900 28.126 35.326 1.00 23.52 A ATOM 5019 O GLY A 13 15.72826.911 35.437 1.00 23.18 A ATOM 5020 N ARG A 14 16.333 28.696 34.2051.00 22.72 A ATOM 5021 CA ARG A 14 16.592 27.920 32.998 1.00 22.38 AATOM 5022 CB ARG A 14 16.417 28.824 31.781 1.00 22.47 A ATOM 5023 CG ARGA 14 15.004 29.342 31.659 1.00 22.96 A ATOM 5024 CD ARG A 14 14.80730.214 30.443 1.00 23.81 A ATOM 5025 NE ARG A 14 13.386 30.325 30.1351.00 24.80 A ATOM 5026 CZ ARG A 14 12.680 29.375 29.529 1.00 25.43 AATOM 5027 NH1 ARG A 14 13.267 28.245 29.154 1.00 25.67 A ATOM 5028 NH2ARG A 14 11.381 29.547 29.319 1.00 26.33 A ATOM 5029 C ARG A 14 17.94627.221 32.940 1.00 21.87 A ATOM 5030 O ARG A 14 18.206 26.450 32.0211.00 21.54 A ATOM 5031 N ALA A 15 18.811 27.474 33.914 1.00 21.26 A ATOM5032 CA ALA A 15 20.109 26.826 33.910 1.00 20.98 A ATOM 5033 CB ALA A 1521.180 27.785 34.416 1.00 21.37 A ATOM 5034 C ALA A 15 20.106 25.56734.761 1.00 20.63 A ATOM 5035 O ALA A 15 21.055 24.785 34.724 1.00 20.56A ATOM 5036 N GLU A 16 19.040 25.361 35.524 1.00 20.39 A ATOM 5037 CAGLU A 16 18.985 24.198 36.401 1.00 20.26 A ATOM 5038 CB GLU A 16 17.73924.260 37.284 1.00 20.92 A ATOM 5039 CG GLU A 16 17.825 23.399 38.5371.00 21.66 A ATOM 5040 CD GLU A 16 19.007 23.757 39.425 1.00 22.12 AATOM 5041 OE1 GLU A 16 19.405 24.943 39.461 1.00 22.58 A ATOM 5042 OE2GLU A 16 19.537 22.850 40.097 1.00 22.29 A ATOM 5043 C GLU A 16 19.03022.871 35.656 1.00 19.57 A ATOM 5044 O GLU A 16 19.665 21.924 36.1211.00 19.37 A ATOM 5045 N ILE A 17 18.371 22.791 34.502 1.00 19.00 A ATOM5046 CA ILE A 17 18.374 21.539 33.749 1.00 18.27 A ATOM 5047 CB ILE A 1717.459 21.621 32.483 1.00 18.13 A ATOM 5048 CG2 ILE A 17 17.933 22.72631.549 1.00 17.76 A ATOM 5049 CG1 ILE A 17 17.431 20.262 31.771 1.0017.74 A ATOM 5050 CD1 ILE A 17 16.815 19.144 32.603 1.00 17.40 A ATOM5051 C ILE A 17 19.795 21.141 33.354 1.00 18.40 A ATOM 5052 O ILE A 1720.135 19.956 33.327 1.00 18.19 A ATOM 5242 N TRP A 39 24.784 42.50734.947 1.00 44.42 A ATOM 5243 CA TRP A 39 24.103 41.994 33.763 1.0044.13 A ATOM 5244 CB TRP A 39 22.630 41.726 34.082 1.00 44.08 A ATOM5245 CG TRP A 39 21.834 41.243 32.905 1.00 44.04 A ATOM 5246 CD2 TRP A39 22.234 40.267 31.932 1.00 43.94 A ATOM 5247 CE2 TRP A 39 21.16240.122 31.023 1.00 43.97 A ATOM 5248 CE3 TRP A 39 23.391 39.500 31.7411.00 43.89 A ATOM 5249 CD1 TRP A 39 20.576 41.637 32.555 1.00 44.04 AATOM 5250 NE1 TRP A 39 20.166 40.970 31.427 1.00 44.07 A ATOM 5251 CZ2TRP A 39 21.212 39.242 29.936 1.00 43.96 A ATOM 5252 CZ3 TRP A 39 23.44238.623 30.657 1.00 43.92 A ATOM 5253 CH2 TRP A 39 22.356 38.503 29.7701.00 43.91 A ATOM 5254 C TRP A 39 24.202 42.927 32.553 1.00 44.00 A ATOM5255 O TRP A 39 24.614 42.507 31.472 1.00 43.93 A ATOM 5256 N PRO A 4023.828 44.207 32.720 1.00 43.84 A ATOM 5257 CD PRO A 40 23.435 44.86933.978 1.00 43.81 A ATOM 5258 CA PRO A 40 23.881 45.178 31.622 1.0043.62 A ATOM 5259 CB PRO A 40 23.764 46.516 32.347 1.00 43.72 A ATOM5260 CG PRO A 40 22.860 46.182 33.488 1.00 43.84 A ATOM 5261 C PRO A 4025.141 45.091 30.760 1.00 43.33 A ATOM 5262 O PRO A 40 25.059 45.10029.533 1.00 43.30 A ATOM 5263 N GLU A 41 26.301 45.003 31.402 1.00 42.98A ATOM 5264 CA GLU A 41 27.569 44.921 30.681 1.00 42.61 A ATOM 5265 CBGLU A 41 28.741 45.127 31.647 1.00 43.08 A ATOM 5266 CG GLU A 41 30.11344.941 31.007 1.00 43.66 A ATOM 5267 CD GLU A 41 30.405 45.969 29.9241.00 44.03 A ATOM 5268 OE1 GLU A 41 31.411 45.800 29.198 1.00 44.15 AATOM 5269 OE2 GLU A 41 29.633 46.946 29.804 1.00 44.31 A ATOM 5270 C GLUA 41 27.742 43.593 29.953 1.00 42.03 A ATOM 5271 O GLU A 41 28.05443.560 28.761 1.00 42.06 A ATOM 5272 N ILE A 42 27.541 42.501 30.6811.00 41.22 A ATOM 5273 CA ILE A 42 27.682 41.162 30.124 1.00 40.49 AATOM 5274 CB ILE A 42 27.419 40.098 31.209 1.00 40.55 A ATOM 5275 CG2ILE A 42 27.600 38.703 30.631 1.00 40.56 A ATOM 5276 CG1 ILE A 42 28.37640.319 32.382 1.00 40.56 A ATOM 5277 CD1 ILE A 42 28.048 39.497 33.6081.00 40.65 A ATOM 5278 C ILE A 42 26.722 40.933 28.959 1.00 39.90 A ATOM5279 O ILE A 42 27.076 40.294 27.971 1.00 39.65 A ATOM 5280 N LYS A 4325.511 41.468 29.083 1.00 39.26 A ATOM 5281 CA LYS A 43 24.485 41.32128.055 1.00 38.70 A ATOM 5282 CB LYS A 43 23.218 42.066 28.482 1.0038.64 A ATOM 5283 CG LYS A 43 22.040 41.922 27.529 1.00 38.63 A ATOM5284 CD LYS A 43 20.862 42.769 27.995 1.00 38.51 A ATOM 5285 CE LYS A 4319.702 42.725 27.010 1.00 38.59 A ATOM 5286 NZ LYS A 43 19.088 41.37426.908 1.00 38.47 A ATOM 5287 C LYS A 43 24.941 41.821 26.682 1.00 38.32A ATOM 5288 O LYS A 43 24.657 41.195 25.656 1.00 38.07 A ATOM 5328 N GLYA 49 22.169 38.393 23.696 1.00 27.72 A ATOM 5329 CA GLY A 49 21.89239.053 24.959 1.00 26.80 A ATOM 5330 C GLY A 49 20.981 38.310 25.9141.00 26.17 A ATOM 5331 O GLY A 49 20.163 38.922 26.607 1.00 25.97 A ATOM5332 N LYS A 50 21.123 36.991 25.961 1.00 25.32 A ATOM 5333 CA LYS A 5020.301 36.179 26.845 1.00 24.71 A ATOM 5334 CB LYS A 50 19.164 35.52226.052 1.00 25.17 A ATOM 5335 CG LYS A 50 18.256 36.493 25.314 1.0026.18 A ATOM 5336 CD LYS A 50 17.362 37.263 26.267 1.00 26.58 A ATOM5337 CE LYS A 50 16.619 38.387 25.552 1.00 27.00 A ATOM 5338 NZ LYS A 5015.862 37.901 24.367 1.00 27.09 A ATOM 5339 C LYS A 50 21.114 35.09527.527 1.00 24.20 A ATOM 5340 O LYS A 50 22.118 34.625 26.994 1.00 23.51A ATOM 5341 N ILE A 51 20.672 34.705 28.716 1.00 23.62 A ATOM 5342 CAILE A 51 21.329 33.642 29.462 1.00 23.69 A ATOM 5343 CB ILE A 51 22.02334.170 30.743 1.00 23.40 A ATOM 5344 CG2 ILE A 51 23.331 34.852 30.3731.00 23.31 A ATOM 5345 CG1 ILE A 51 21.086 35.106 31.510 1.00 23.39 AATOM 5346 CD1 ILE A 51 21.696 35.661 32.779 1.00 23.78 A ATOM 5347 C ILEA 51 20.270 32.609 29.822 1.00 23.77 A ATOM 5348 O ILE A 51 19.07432.888 29.754 1.00 23.72 A ATOM 5349 N PRO A 52 20.697 31.411 30.2391.00 24.02 A ATOM 5350 CD PRO A 52 19.778 30.321 30.607 1.00 24.22 AATOM 5351 CA PRO A 52 22.089 30.979 30.378 1.00 24.24 A ATOM 5352 CB PROA 52 21.958 29.708 31.211 1.00 24.34 A ATOM 5353 CG PRO A 52 20.69229.124 30.659 1.00 24.40 A ATOM 5354 C PRO A 52 22.843 30.711 29.0821.00 24.32 A ATOM 5355 O PRO A 52 22.258 30.608 27.999 1.00 24.21 A ATOM5356 N ILE A 53 24.160 30.614 29.214 1.00 24.37 A ATOM 5357 CA ILE A 5325.030 30.287 28.099 1.00 24.60 A ATOM 5358 CB ILE A 53 25.771 31.51727.524 1.00 24.79 A ATOM 5359 CG2 ILE A 53 24.772 32.471 26.876 1.0024.74 A ATOM 5360 CG1 ILE A 53 26.583 32.210 28.623 1.00 24.92 A ATOM5361 CD1 ILE A 53 27.597 33.207 28.088 1.00 25.21 A ATOM 5362 C ILE A 5326.051 29.318 28.659 1.00 24.74 A ATOM 5363 O ILE A 53 26.312 29.31229.864 1.00 24.56 A ATOM 5423 N HIS A 62 24.282 28.843 23.471 1.00 20.06A ATOM 5424 CA HIS A 62 23.143 29.461 24.151 1.00 19.14 A ATOM 5425 CBHIS A 62 22.885 30.885 23.631 1.00 19.13 A ATOM 5426 CG HIS A 62 22.43730.944 22.205 1.00 19.63 A ATOM 5427 CD2 HIS A 62 21.300 31.421 21.6461.00 19.62 A ATOM 5428 ND1 HIS A 62 23.222 30.509 21.159 1.00 20.17 AATOM 5429 CE1 HIS A 62 22.592 30.721 20.018 1.00 19.92 A ATOM 5430 NE2HIS A 62 21.423 31.275 20.285 1.00 20.10 A ATOM 5431 C HIS A 62 21.88728.607 24.010 1.00 18.09 A ATOM 5432 O HIS A 62 21.914 27.591 23.3211.00 17.56 A ATOM 5433 N GLN A 63 20.804 29.046 24.659 1.00 17.49 A ATOM5434 CA GLN A 63 19.512 28.342 24.693 1.00 16.80 A ATOM 5435 CB GLN A 6319.042 27.971 23.285 1.00 17.09 A ATOM 5436 CG GLN A 63 18.397 29.13722.515 1.00 17.33 A ATOM 5437 CD GLN A 63 17.113 29.658 23.165 1.0017.51 A ATOM 5438 OE1 GLN A 63 16.514 28.993 24.013 1.00 17.71 A ATOM5439 NE2 GLN A 63 16.676 30.846 22.750 1.00 18.20 A ATOM 5440 C GLN A 6319.621 27.095 25.575 1.00 16.48 A ATOM 5441 O GLN A 63 20.248 26.09825.202 1.00 15.97 A ATOM 5442 N SER A 64 18.983 27.166 26.740 1.00 16.15A ATOM 5443 CA SER A 64 19.038 26.099 27.733 1.00 16.55 A ATOM 5444 CBSER A 64 18.163 26.463 28.948 1.00 16.41 A ATOM 5445 OG SER A 64 16.78026.507 28.637 1.00 17.25 A ATOM 5446 C SER A 64 18.705 24.688 27.2581.00 16.42 A ATOM 5447 O SER A 64 19.395 23.736 27.625 1.00 16.29 A ATOM5448 N LEU A 65 17.661 24.545 26.449 1.00 16.61 A ATOM 5449 CA LEU A 6517.266 23.221 25.979 1.00 16.62 A ATOM 5450 CB LEU A 65 15.803 23.24225.518 1.00 17.28 A ATOM 5451 CG LEU A 65 14.804 23.694 26.599 1.0017.94 A ATOM 5452 CD1 LEU A 65 13.381 23.514 26.100 1.00 18.29 A ATOM5453 CD2 LEU A 65 15.023 22.904 27.884 1.00 18.01 A ATOM 5454 C LEU A 6518.183 22.699 24.874 1.00 16.53 A ATOM 5455 O LEU A 65 18.384 21.48424.739 1.00 16.69 A ATOM 5662 N ASP A 93 9.437 20.470 25.569 1.00 14.02A ATOM 5663 CA ASP A 93 8.852 21.675 24.974 1.00 15.28 A ATOM 5664 CBASP A 93 8.823 21.563 23.440 1.00 16.56 A ATOM 5665 CG ASP A 93 10.13922.002 22.800 1.00 18.16 A ATOM 5666 OD1 ASP A 93 10.212 22.113 21.5491.00 19.71 A ATOM 5667 OD2 ASP A 93 11.116 22.243 23.549 1.00 19.34 AATOM 5668 C ASP A 93 7.457 22.002 25.521 1.00 15.10 A ATOM 5669 O ASP A93 7.103 23.178 25.671 1.00 15.47 A ATOM 5670 N THR A 94 6.662 20.97325.813 1.00 14.79 A ATOM 5671 CA THR A 94 5.327 21.184 26.365 1.00 14.62A ATOM 5672 CB THR A 94 4.568 19.838 26.465 1.00 14.82 A ATOM 5673 OG1THR A 94 4.196 19.423 25.140 1.00 14.81 A ATOM 5674 CG2 THR A 94 3.29819.969 27.309 1.00 15.03 A ATOM 5675 C THR A 94 5.475 21.860 27.736 1.0015.22 A ATOM 5676 O THR A 94 4.758 22.805 28.051 1.00 14.83 A ATOM 5677N LEU A 95 6.424 21.390 28.533 1.00 15.45 A ATOM 5678 CA LEU A 95 6.66421.978 29.846 1.00 16.14 A ATOM 5679 CB LEU A 95 7.663 21.130 30.6301.00 16.28 A ATOM 5680 CG LEU A 95 7.107 19.798 31.120 1.00 16.61 A ATOM5681 CD1 LEU A 95 8.245 18.898 31.594 1.00 16.85 A ATOM 5682 CD2 LEU A95 6.103 20.052 32.240 1.00 17.08 A ATOM 5683 C LEU A 95 7.215 23.38829.693 1.00 16.49 A ATOM 5684 O LEU A 95 6.745 24.327 30.344 1.00 16.45A ATOM 5685 N ASP A 96 8.208 23.540 28.823 1.00 16.67 A ATOM 5686 CA ASPA 96 8.824 24.850 28.621 1.00 17.83 A ATOM 5687 CB ASP A 96 10.00124.736 27.646 1.00 18.40 A ATOM 5688 CG ASP A 96 11.004 25.860 27.8151.00 19.35 A ATOM 5689 OD1 ASP A 96 11.519 26.027 28.946 1.00 20.31 AATOM 5690 OD2 ASP A 96 11.278 26.572 26.827 1.00 19.91 A ATOM 5691 C ASPA 96 7.817 25.883 28.119 1.00 18.10 A ATOM 5692 O ASP A 96 7.850 27.04628.536 1.00 17.78 A ATOM 5693 N ASP A 97 6.918 25.464 27.230 1.00 18.27A ATOM 5694 CA ASP A 97 5.902 26.376 26.700 1.00 18.83 A ATOM 5695 CBASP A 97 4.957 25.644 25.741 1.00 19.25 A ATOM 5696 CG ASP A 97 5.58225.365 24.386 1.00 20.04 A ATOM 5697 OD1 ASP A 97 4.980 24.595 23.6111.00 20.50 A ATOM 5698 OD2 ASP A 97 6.660 25.914 24.085 1.00 20.61 AATOM 5699 C ASP A 97 5.070 26.968 27.835 1.00 18.89 A ATOM 5700 O ASP A97 4.828 28.175 27.878 1.00 18.39 A ATOM 5701 N PHE A 98 4.630 26.10728.750 1.00 19.13 A ATOM 5702 CA PHE A 98 3.814 26.547 29.875 1.00 19.65A ATOM 5703 CB PHE A 98 3.311 25.342 30.686 1.00 20.03 A ATOM 5704 CGPHE A 98 2.426 25.718 31.854 1.00 20.47 A ATOM 5705 CD1 PHE A 98 1.24926.436 31.650 1.00 20.90 A ATOM 5706 CD2 PHE A 98 2.794 25.390 33.1591.00 20.78 A ATOM 5707 CE1 PHE A 98 0.451 26.827 32.732 1.00 21.07 AATOM 5708 CE2 PHE A 98 2.007 25.773 34.246 1.00 21.32 A ATOM 5709 CZ PHEA 98 0.837 26.495 34.035 1.00 21.00 A ATOM 5710 C PHE A 98 4.598 27.49530.776 1.00 20.02 A ATOM 5711 O PHE A 98 4.125 28.583 31.089 1.00 20.09A ATOM 5712 N MET A 99 5.793 27.090 31.195 1.00 20.31 A ATOM 5713 CA META 99 6.607 27.937 32.064 1.00 21.46 A ATOM 5714 CB MET A 99 7.934 27.24932.397 1.00 21.92 A ATOM 5715 CG MET A 99 7.805 25.906 33.110 1.00 22.64A ATOM 5716 SD MET A 99 6.818 25.981 34.620 1.00 23.36 A ATOM 5717 CEMET A 99 7.919 26.938 35.719 1.00 23.75 A ATOM 5718 C MET A 99 6.88529.294 31.416 1.00 21.88 A ATOM 5719 O MET A 99 6.921 30.321 32.101 1.0021.92 A ATOM 5720 N SER A 100 7.068 29.297 30.097 1.00 22.34 A ATOM 5721CA SER A 100 7.356 30.530 29.359 1.00 23.09 A ATOM 5722 CB SER A 1007.848 30.196 27.946 1.00 22.97 A ATOM 5723 OG SER A 100 9.105 29.53527.992 1.00 22.88 A ATOM 5724 C SER A 100 6.169 31.486 29.280 1.00 23.87A ATOM 5725 O SER A 100 6.337 32.665 28.953 1.00 23.83 A ATOM 5726 N CYSA 101 4.973 30.980 29.569 1.00 24.59 A ATOM 5727 CA CYS A 101 3.76931.812 29.551 1.00 25.73 A ATOM 5728 CB CYS A 101 2.504 30.950 29.6421.00 26.18 A ATOM 5729 SG CYS A 101 2.072 30.045 28.134 1.00 27.14 AATOM 5730 C CYS A 101 3.764 32.802 30.711 1.00 26.07 A ATOM 5731 O CYS A101 3.164 33.869 30.611 1.00 26.17 A ATOM 5732 N PHE A 102 4.424 32.45231.814 1.00 26.61 A ATOM 5733 CA PHE A 102 4.448 33.344 32.969 1.0027.42 A ATOM 5734 CB PHE A 102 4.968 32.621 34.218 1.00 27.19 A ATOM5735 CG PHE A 102 4.090 31.491 34.683 1.00 26.99 A ATOM 5736 CD1 PHE A102 4.118 30.261 34.035 1.00 26.96 A ATOM 5737 CD2 PHE A 102 3.23231.657 35.769 1.00 27.14 A ATOM 5738 CE1 PHE A 102 3.308 29.205 34.4591.00 27.01 A ATOM 5739 CE2 PHE A 102 2.418 30.609 36.202 1.00 26.99 AATOM 5740 CZ PHE A 102 2.456 29.378 35.542 1.00 27.14 A ATOM 5741 C PHEA 102 5.298 34.587 32.719 1.00 27.95 A ATOM 5742 O PHE A 102 6.42334.495 32.237 1.00 27.67 A ATOM 5743 N PRO A 103 4.761 35.774 33.0451.00 28.91 A ATOM 5744 CD PRO A 103 3.381 36.039 33.496 1.00 29.00 AATOM 5745 CA PRO A 103 5.496 37.027 32.845 1.00 29.76 A ATOM 5746 CB PROA 103 4.381 38.061 32.792 1.00 29.51 A ATOM 5747 CG PRO A 103 3.41037.534 33.798 1.00 29.21 A ATOM 5748 C PRO A 103 6.470 37.276 33.9951.00 30.76 A ATOM 5749 O PRO A 103 6.244 38.155 34.828 1.00 30.85 A ATOM5750 N TRP A 104 7.555 36.508 34.027 1.00 31.83 A ATOM 5751 CA TRP A 1048.551 36.628 35.089 1.00 33.11 A ATOM 5752 CB TRP A 104 9.647 35.57234.917 1.00 32.91 A ATOM 5753 CG TRP A 104 9.124 34.178 34.737 1.0032.96 A ATOM 5754 CD2 TRP A 104 8.713 33.275 35.772 1.00 32.96 A ATOM5755 CE2 TRP A 104 8.269 32.092 35.141 1.00 33.00 A ATOM 5756 CE3 TRP A104 8.677 33.351 37.174 1.00 33.00 A ATOM 5757 CD1 TRP A 104 8.91833.525 33.555 1.00 32.88 A ATOM 5758 NE1 TRP A 104 8.405 32.271 33.7891.00 32.93 A ATOM 5759 CZ2 TRP A 104 7.792 30.992 35.862 1.00 33.01 AATOM 5760 CZ3 TRP A 104 8.201 32.255 37.890 1.00 33.07 A ATOM 5761 CH2TRP A 104 7.766 31.093 37.231 1.00 32.98 A ATOM 5762 C TRP A 104 9.20538.003 35.194 1.00 34.03 A ATOM 5763 O TRP A 104 9.515 38.460 36.2911.00 34.18 A ATOM 5764 N ALA A 105 9.414 38.657 34.055 1.00 35.15 A ATOM5765 CA ALA A 105 10.052 39.972 34.038 1.00 36.46 A ATOM 5766 CB ALA A105 10.943 40.095 32.804 1.00 36.36 A ATOM 5767 C ALA A 105 9.054 41.12834.075 1.00 37.41 A ATOM 5768 O ALA A 105 9.450 42.294 34.080 1.00 37.56A ATOM 5769 N GLU A 106 7.765 40.806 34.101 1.00 38.52 A ATOM 5770 CAGLU A 106 6.723 41.828 34.133 1.00 39.67 A ATOM 5771 CB GLU A 106 5.34441.166 34.069 1.00 39.95 A ATOM 5772 CG GLU A 106 4.165 42.130 34.0451.00 40.21 A ATOM 5773 CD GLU A 106 4.304 43.209 32.989 1.00 40.48 AATOM 5774 OE1 GLU A 106 4.932 44.251 33.276 1.00 40.68 A ATOM 5775 OE2GLU A 106 3.796 43.014 31.864 1.00 40.58 A ATOM 5776 C GLU A 106 6.81942.701 35.381 1.00 40.42 A ATOM 5777 O GLU A 106 6.609 42.231 36.5001.00 40.56 A ATOM 5778 N LYS A 107 7.136 43.978 35.189 1.00 41.30 A ATOM5779 CA LYS A 107 7.250 44.895 36.315 1.00 42.22 A ATOM 5780 CB LYS A107 8.092 46.110 35.927 1.00 42.33 A ATOM 5781 CG LYS A 107 9.587 45.86636.016 1.00 42.56 A ATOM 5782 CD LYS A 107 10.000 45.596 37.457 1.0042.79 A ATOM 5783 CE LYS A 107 11.501 45.396 37.583 1.00 42.86 A ATOM5784 NZ LYS A 107 12.264 46.598 37.132 1.00 43.08 A ATOM 5785 C LYS A107 5.890 45.343 36.831 1.00 42.73 A ATOM 5786 O LYS A 107 5.719 45.57138.030 1.00 42.99 A ATOM 5787 N LYS A 108 4.925 45.465 35.927 1.00 43.26A ATOM 5788 CA LYS A 108 3.575 45.875 36.299 1.00 43.78 A ATOM 5789 CBLYS A 108 2.734 46.106 35.041 1.00 43.97 A ATOM 5790 CG LYS A 108 3.32247.146 34.099 1.00 44.32 A ATOM 5791 CD LYS A 108 2.459 47.357 32.8621.00 44.57 A ATOM 5792 CE LYS A 108 2.469 46.142 31.950 1.00 44.80 AATOM 5793 NZ LYS A 108 1.672 46.386 30.716 1.00 45.09 A ATOM 5794 C LYSA 108 2.937 44.793 37.169 1.00 44.07 A ATOM 5795 O LYS A 108 2.34243.841 36.662 1.00 44.03 A ATOM 5796 N GLN A 109 3.069 44.954 38.4831.00 44.42 A ATOM 5797 CA GLN A 109 2.535 44.001 39.453 1.00 44.80 AATOM 5798 CB GLN A 109 2.686 44.569 40.870 1.00 45.10 A ATOM 5799 CG GLNA 109 2.511 43.547 41.989 1.00 45.66 A ATOM 5800 CD GLN A 109 3.70342.612 42.129 1.00 45.85 A ATOM 5801 OE1 GLN A 109 3.740 41.763 43.0221.00 46.01 A ATOM 5802 NE2 GLN A 109 4.688 42.767 41.247 1.00 46.00 AATOM 5803 C GLN A 109 1.070 43.648 39.197 1.00 44.83 A ATOM 5804 O GLN A109 0.675 42.484 39.288 1.00 44.88 A ATOM 5805 N ASP A 110 0.267 44.65638.876 1.00 44.78 A ATOM 5806 CA ASP A 110 −1.153 44.451 38.616 1.0044.83 A ATOM 5807 CB ASP A 110 −1.816 45.784 38.257 1.00 45.28 A ATOM5808 CG ASP A 110 −1.243 46.399 36.992 1.00 45.63 A ATOM 5809 OD1 ASP A110 −0.023 46.675 36.958 1.00 45.86 A ATOM 5810 OD2 ASP A 110 −2.01646.605 36.030 1.00 46.00 A ATOM 5811 C ASP A 110 −1.399 43.437 37.4961.00 44.67 A ATOM 5812 O ASP A 110 −2.296 42.600 37.590 1.00 44.60 AATOM 5813 N VAL A 111 −0.597 43.519 36.439 1.00 44.34 A ATOM 5814 CA VALA 111 −0.730 42.621 35.298 1.00 44.07 A ATOM 5815 CB VAL A 111 −0.11243.254 34.031 1.00 44.24 A ATOM 5816 CG1 VAL A 111 −0.338 42.352 32.8281.00 44.21 A ATOM 5817 CG2 VAL A 111 −0.718 44.628 33.794 1.00 44.30 AATOM 5818 C VAL A 111 −0.058 41.273 35.556 1.00 43.75 A ATOM 5819 O VALA 111 −0.571 40.229 35.157 1.00 43.61 A ATOM 5820 N LYS A 112 1.08841.305 36.227 1.00 43.49 A ATOM 5821 CA LYS A 112 1.834 40.093 36.5341.00 43.29 A ATOM 5822 CB LYS A 112 3.161 40.452 37.207 1.00 43.21 AATOM 5823 CG LYS A 112 4.040 39.255 37.531 1.00 43.24 A ATOM 5824 CD LYSA 112 5.354 39.686 38.160 1.00 43.22 A ATOM 5825 CE LYS A 112 6.28438.499 38.369 1.00 43.30 A ATOM 5826 NZ LYS A 112 7.585 38.911 38.9621.00 43.09 A ATOM 5827 C LYS A 112 1.036 39.159 37.440 1.00 43.21 A ATOM5828 O LYS A 112 0.865 37.976 37.136 1.00 43.01 A ATOM 5829 N GLU A 1130.547 39.703 38.551 1.00 43.11 A ATOM 5830 CA GLU A 113 −0.230 38.93539.521 1.00 42.91 A ATOM 5831 CB GLU A 113 −0.676 39.849 40.670 1.0043.22 A ATOM 5832 CG GLU A 113 −1.401 39.138 41.808 1.00 43.46 A ATOM5833 CD GLU A 113 −0.473 38.290 42.660 1.00 43.66 A ATOM 5834 OE1 GLU A113 −0.951 37.683 43.644 1.00 43.73 A ATOM 5835 OE2 GLU A 113 0.73838.232 42.348 1.00 43.75 A ATOM 5836 C GLU A 113 −1.460 38.288 38.8841.00 42.68 A ATOM 5837 O GLU A 113 −1.799 37.142 39.187 1.00 42.56 AATOM 5838 N GLN A 114 −2.121 39.031 38.002 1.00 42.28 A ATOM 5839 CA GLNA 114 −3.323 38.552 37.326 1.00 41.94 A ATOM 5840 CB GLN A 114 −3.97939.712 36.568 1.00 42.26 A ATOM 5841 CG GLN A 114 −5.404 39.462 36.0831.00 42.72 A ATOM 5842 CD GLN A 114 −5.470 38.624 34.821 1.00 42.97 AATOM 5843 OE1 GLN A 114 −4.796 38.918 33.830 1.00 43.14 A ATOM 5844 NE2GLN A 114 −6.302 37.584 34.841 1.00 43.11 A ATOM 5845 C GLN A 114 −3.03037.396 36.372 1.00 41.52 A ATOM 5846 O GLN A 114 −3.796 36.435 36.2941.00 41.60 A ATOM 5847 N MET A 115 −1.919 37.488 35.648 1.00 40.93 AATOM 5848 CA MET A 115 −1.549 36.439 34.706 1.00 40.35 A ATOM 5849 CBMET A 115 −0.437 36.930 33.774 1.00 40.74 A ATOM 5850 CG MET A 115−0.045 35.930 32.692 1.00 41.32 A ATOM 5851 SD MET A 115 −1.436 35.35631.684 1.00 42.13 A ATOM 5852 CE MET A 115 −1.186 36.293 30.162 1.0042.02 A ATOM 5853 C MET A 115 −1.105 35.168 35.436 1.00 39.61 A ATOM5854 O MET A 115 −1.398 34.059 34.990 1.00 39.35 A ATOM 5855 N PHE A 116−0.405 35.332 36.556 1.00 38.88 A ATOM 5856 CA PHE A 116 0.056 34.18837.335 1.00 38.26 A ATOM 5857 CB PHE A 116 0.942 34.638 38.501 1.0038.13 A ATOM 5858 CG PHE A 116 2.406 34.690 38.170 1.00 37.93 A ATOM5859 CD1 PHE A 116 2.893 35.593 37.232 1.00 37.95 A ATOM 5860 CD2 PHE A116 3.304 33.838 38.808 1.00 37.87 A ATOM 5861 CE1 PHE A 116 4.25435.646 36.930 1.00 37.97 A ATOM 5862 CE2 PHE A 116 4.665 33.882 38.5141.00 37.79 A ATOM 5863 CZ PHE A 116 5.141 34.789 37.575 1.00 37.96 AATOM 5864 C PHE A 116 −1.114 33.385 37.886 1.00 38.04 A ATOM 5865 O PHEA 116 −1.147 32.161 37.769 1.00 37.81 A ATOM 6152 N TYR A 152 13.53917.574 33.797 1.00 16.38 A ATOM 6153 CA TYR A 152 12.825 18.812 33.5381.00 16.80 A ATOM 6154 CB TYR A 152 12.658 19.044 32.028 1.00 17.06 AATOM 6155 CG TYR A 152 12.623 20.514 31.669 1.00 17.96 A ATOM 6156 CD1TYR A 152 13.677 21.359 32.026 1.00 18.34 A ATOM 6157 CE1 TYR A 15213.642 22.720 31.737 1.00 19.38 A ATOM 6158 CD2 TYR A 152 11.530 21.07431.003 1.00 17.98 A ATOM 6159 CE2 TYR A 152 11.491 22.442 30.706 1.0019.01 A ATOM 6160 CZ TYR A 152 12.548 23.256 31.077 1.00 19.24 A ATOM6161 OH TYR A 152 12.517 24.604 30.789 1.00 20.15 A ATOM 6162 C TYR A152 11.470 18.861 34.239 1.00 16.67 A ATOM 6163 O TYR A 152 11.03119.932 34.652 1.00 16.60 A ATOM 6164 N TRP A 153 10.804 17.713 34.3791.00 16.52 A ATOM 6165 CA TRP A 153 9.518 17.691 35.071 1.00 16.67 AATOM 6166 CB TRP A 153 8.870 16.299 35.002 1.00 16.89 A ATOM 6167 CG TRPA 153 7.851 16.082 36.080 1.00 17.11 A ATOM 6168 CD2 TRP A 153 6.69116.883 36.345 1.00 17.34 A ATOM 6169 CE2 TRP A 153 6.067 16.349 37.4961.00 17.61 A ATOM 6170 CE3 TRP A 153 6.122 18.001 35.726 1.00 17.51 AATOM 6171 CD1 TRP A 153 7.879 15.120 37.053 1.00 17.56 A ATOM 6172 NE1TRP A 153 6.815 15.278 37.906 1.00 17.47 A ATOM 6173 CZ2 TRP A 153 4.89316.893 38.038 1.00 17.62 A ATOM 6174 CZ3 TRP A 153 4.954 18.548 36.2641.00 17.52 A ATOM 6175 CH2 TRP A 153 4.352 17.990 37.410 1.00 17.93 AATOM 6176 C TRP A 153 9.719 18.073 36.540 1.00 16.90 A ATOM 6177 O TRP A153 8.963 18.874 37.101 1.00 16.93 A ATOM 6178 N GLU A 154 10.746 17.50237.156 1.00 16.92 A ATOM 6179 CA GLU A 154 11.035 17.762 38.561 1.0017.77 A ATOM 6180 CB GLU A 154 12.168 16.846 39.037 1.00 18.50 A ATOM6181 CG GLU A 154 12.341 16.793 40.555 1.00 20.34 A ATOM 6182 CD GLU A154 13.143 17.942 41.115 1.00 21.37 A ATOM 6183 OE1 GLU A 154 13.10618.142 42.352 1.00 22.31 A ATOM 6184 OE2 GLU A 154 13.825 18.645 40.3361.00 22.41 A ATOM 6185 C GLU A 154 11.409 19.223 38.779 1.00 17.80 AATOM 6186 O GLU A 154 10.992 19.841 39.765 1.00 17.40 A ATOM 6187 N ILEA 155 12.189 19.766 37.848 1.00 17.91 A ATOM 6188 CA ILE A 155 12.63221.158 37.916 1.00 18.46 A ATOM 6189 CB ILE A 155 13.704 21.442 36.8371.00 18.42 A ATOM 6190 CG2 ILE A 155 13.999 22.953 36.754 1.00 18.94 AATOM 6191 CG1 ILE A 155 14.972 20.643 37.160 1.00 18.56 A ATOM 6192 CD1ILE A 155 16.070 20.752 36.113 1.00 17.73 A ATOM 6193 C ILE A 155 11.46822.133 37.748 1.00 18.60 A ATOM 6194 O ILE A 155 11.320 23.084 38.5271.00 18.55 A ATOM 6195 N CYS A 156 10.640 21.901 36.734 1.00 18.62 AATOM 6196 CA CYS A 156 9.495 22.768 36.498 1.00 19.08 A ATOM 6197 CB CYSA 156 8.808 22.418 35.170 1.00 19.21 A ATOM 6198 SG CYS A 156 9.78322.809 33.694 1.00 20.15 A ATOM 6199 C CYS A 156 8.479 22.675 37.6331.00 18.95 A ATOM 6200 O CYS A 156 7.950 23.689 38.082 1.00 19.21 A ATOM6201 N SER A 157 8.210 21.461 38.108 1.00 18.70 A ATOM 6202 CA SER A 1577.229 21.301 39.175 1.00 18.57 A ATOM 6203 CB SER A 157 6.890 19.82039.388 1.00 18.17 A ATOM 6204 OG SER A 157 8.042 19.055 39.674 1.0018.09 A ATOM 6205 C SER A 157 7.715 21.933 40.476 1.00 18.73 A ATOM 6206O SER A 157 6.911 22.420 41.269 1.00 18.90 A ATOM 6207 N THR A 158 9.02521.928 40.694 1.00 18.86 A ATOM 6208 CA THR A 158 9.586 22.536 41.8981.00 19.39 A ATOM 6209 CB THR A 158 11.124 22.436 41.915 1.00 19.38 AATOM 6210 OG1 THR A 158 11.513 21.058 41.992 1.00 19.86 A ATOM 6211 CG2THR A 158 11.697 23.181 43.111 1.00 19.72 A ATOM 6212 C THR A 158 9.18024.011 41.953 1.00 19.58 A ATOM 6213 O THR A 158 8.727 24.502 42.9891.00 19.55 A ATOM 6214 N THR A 159 9.336 24.714 40.836 1.00 19.71 A ATOM6215 CA THR A 159 8.977 26.129 40.791 1.00 20.16 A ATOM 6216 CB THR A159 9.553 26.810 39.531 1.00 20.13 A ATOM 6217 OG1 THR A 159 10.98126.811 39.617 1.00 20.61 A ATOM 6218 CG2 THR A 159 9.067 28.255 39.4251.00 20.46 A ATOM 6219 C THR A 159 7.468 26.347 40.855 1.00 20.37 A ATOM6220 O THR A 159 6.996 27.261 41.529 1.00 20.42 A ATOM 6221 N LEU A 1606.701 25.509 40.163 1.00 20.18 A ATOM 6222 CA LEU A 160 5.258 25.65140.195 1.00 20.20 A ATOM 6223 CB LEU A 160 4.607 24.665 39.229 1.0020.20 A ATOM 6224 CG LEU A 160 4.790 24.985 37.742 1.00 20.36 A ATOM6225 CD1 LEU A 160 4.148 23.883 36.919 1.00 20.38 A ATOM 6226 CD2 LEU A160 4.171 26.340 37.411 1.00 20.08 A ATOM 6227 C LEU A 160 4.720 25.43041.607 1.00 20.21 A ATOM 6228 O LEU A 160 3.812 26.133 42.043 1.00 19.87A ATOM 6229 N LEU A 161 5.290 24.459 42.321 1.00 20.19 A ATOM 6230 CALEU A 161 4.853 24.148 43.686 1.00 20.28 A ATOM 6231 CB LEU A 161 5.58022.902 44.207 1.00 20.48 A ATOM 6232 CG LEU A 161 5.015 21.562 43.7131.00 20.77 A ATOM 6233 CD1 LEU A 161 6.014 20.435 43.957 1.00 20.74 AATOM 6234 CD2 LEU A 161 3.700 21.283 44.419 1.00 20.80 A ATOM 6235 C LEUA 161 5.048 25.312 44.655 1.00 20.60 A ATOM 6236 O LEU A 161 4.32925.426 45.651 1.00 20.50 A ATOM 6237 N VAL A 162 6.021 26.170 44.3641.00 20.44 A ATOM 6238 CA VAL A 162 6.282 27.335 45.207 1.00 20.53 AATOM 6239 CB VAL A 162 7.546 28.101 44.744 1.00 20.23 A ATOM 6240 CG1VAL A 162 7.622 29.466 45.434 1.00 20.06 A ATOM 6241 CG2 VAL A 162 8.79227.291 45.050 1.00 19.98 A ATOM 6242 C VAL A 162 5.097 28.290 45.1501.00 21.05 A ATOM 6243 O VAL A 162 4.711 28.879 46.160 1.00 21.34 A ATOM6244 N PHE A 163 4.524 28.452 43.963 1.00 21.34 A ATOM 6245 CA PHE A 1633.395 29.356 43.785 1.00 21.75 A ATOM 6246 CB PHE A 163 3.517 30.08042.448 1.00 21.81 A ATOM 6247 CG PHE A 163 4.798 30.832 42.290 1.0022.12 A ATOM 6248 CD1 PHE A 163 5.912 30.223 41.723 1.00 22.14 A ATOM6249 CD2 PHE A 163 4.904 32.147 42.735 1.00 22.21 A ATOM 6250 CE1 PHE A163 7.114 30.915 41.598 1.00 22.33 A ATOM 6251 CE2 PHE A 163 6.10332.845 42.615 1.00 22.06 A ATOM 6252 CZ PHE A 163 7.211 32.232 42.0481.00 22.23 A ATOM 6253 C PHE A 163 2.035 28.679 43.866 1.00 21.93 A ATOM6254 O PHE A 163 1.016 29.351 44.006 1.00 22.09 A ATOM 6528 N THR A 19716.938 29.580 46.456 1.00 42.04 A ATOM 6529 CA THR A 197 16.335 30.78045.882 1.00 42.10 A ATOM 6530 CB THR A 197 17.042 31.183 44.574 1.0041.93 A ATOM 6531 OG1 THR A 197 17.071 30.063 43.680 1.00 41.66 A ATOM6532 CG2 THR A 197 18.466 31.642 44.858 1.00 41.90 A ATOM 6533 C THR A197 14.852 30.565 45.588 1.00 42.37 A ATOM 6534 O THR A 197 14.36329.436 45.631 1.00 42.08 A ATOM 6535 N LYS A 198 14.140 31.649 45.2881.00 42.36 A ATOM 6536 CA LYS A 198 12.712 31.566 44.992 1.00 42.71 AATOM 6537 CB LYS A 198 12.052 32.947 45.102 1.00 42.62 A ATOM 6538 CGLYS A 198 10.532 32.914 44.946 1.00 42.36 A ATOM 6539 CD LYS A 198 9.90234.305 44.974 1.00 42.26 A ATOM 6540 CE LYS A 198 10.279 35.121 43.7461.00 42.29 A ATOM 6541 NZ LYS A 198 9.661 36.480 43.744 1.00 42.09 AATOM 6542 C LYS A 198 12.451 30.995 43.599 1.00 42.44 A ATOM 6543 O LYSA 198 11.440 30.331 43.376 1.00 43.10 A ATOM 6544 N LEU A 199 13.35931.257 42.664 1.00 42.38 A ATOM 6545 CA LEU A 199 13.208 30.762 41.3021.00 41.31 A ATOM 6546 CB LEU A 199 13.021 31.929 40.328 1.00 41.79 AATOM 6547 CG LEU A 199 11.826 32.851 40.580 1.00 41.74 A ATOM 6548 CD1LEU A 199 11.825 33.976 39.562 1.00 41.87 A ATOM 6549 CD2 LEU A 19910.537 32.054 40.500 1.00 41.99 A ATOM 6550 C LEU A 199 14.415 29.94040.880 1.00 41.18 A ATOM 6551 O LEU A 199 15.357 29.815 41.690 1.0040.87 A ATOM 6552 OXT LEU A 199 14.404 29.431 39.740 1.00 40.62 A ATOM6613 N1 GSH H 200 14.652 30.753 26.106 1.00 31.06 H ATOM 6614 CA1 GSH H200 16.043 30.929 26.532 1.00 30.39 H ATOM 6615 C1 GSH H 200 16.61529.624 27.134 1.00 29.87 H ATOM 6616 O11 GSH H 200 15.850 28.693 27.4011.00 29.01 H ATOM 6617 O12 GSH H 200 17.912 29.630 27.407 1.00 29.27 HATOM 6618 CB1 GSH H 200 16.079 32.017 27.617 1.00 30.85 H ATOM 6619 CG1GSH H 200 16.018 33.443 27.054 1.00 30.90 H ATOM 6620 CD1 GSH H 20015.735 34.381 28.252 1.00 30.62 H ATOM 6621 OE1 GSH H 200 14.695 35.03528.263 1.00 30.67 H ATOM 6622 N2 GSH H 200 16.666 34.424 29.226 1.0030.63 H ATOM 6623 CA2 GSH H 200 16.479 35.316 30.387 1.00 30.99 H ATOM6624 C2 GSH H 200 17.327 36.467 30.245 1.00 31.16 H ATOM 6625 O2 GSH H200 18.505 36.372 29.874 1.00 30.98 H ATOM 6626 CB2 GSH H 200 16.88334.616 31.709 1.00 30.96 H ATOM 6627 SG2 GSH H 200 15.567 33.583 32.4261.00 31.20 H ATOM 6628 N3 GSH H 200 16.793 37.649 30.634 1.00 31.83 HATOM 6629 CA3 GSH H 200 17.595 38.892 30.738 1.00 32.45 H ATOM 6630 C3GSH H 200 17.196 39.860 29.638 1.00 32.93 H ATOM 6631 O31 GSH H 20017.851 40.926 29.570 1.00 33.18 H ATOM 6632 O32 GSH H 200 16.268 39.52628.858 1.00 33.08 H ATOM 6634 MG + 2 MG2 M 902 10.400 26.589 23.001 1.0023.91 M ATOM 6641 OH2 WAT S 7 11.530 25.061 23.828 1.00 37.06 S ATOM6642 OH2 WAT S 8 9.540 27.210 24.684 1.00 24.57 S ATOM 6643 OH2 WAT S 99.510 28.276 22.036 1.00 26.85 S ATOM 6644 OH2 WAT S 10 11.074 26.18221.146 1.00 25.39 S ATOM 6645 OH2 WAT S 11 8.769 25.220 22.701 1.0023.15 S ATOM 6646 OH2 WAT S 12 12.343 27.736 23.214 1.00 21.75 S ATOM6655 OH2 WAT S 21 16.153 24.647 33.762 1.00 15.93 S ATOM 6660 OH2 WAT S26 22.016 34.735 24.315 1.00 19.54 S ATOM 6690 OH2 WAT S 56 19.89531.455 26.292 1.00 20.15 S ATOM 6722 OH2 WAT S 88 15.099 33.768 23.4291.00 20.21 S ATOM 6746 OH2 WAT S 112 13.586 26.219 37.252 1.00 28.05 SATOM 6749 OH2 WAT S 115 29.682 31.074 30.423 1.00 32.25 S ATOM 6757 OH2WAT S 123 20.931 25.748 41.633 1.00 32.02 S ATOM 6758 OH2 WAT S 12417.734 33.757 22.543 1.00 19.10 S ATOM 6770 OH2 WAT S 136 13.426 24.60039.459 1.00 28.07 S ATOM 6774 OH2 WAT S 140 16.050 26.391 24.708 1.0022.82 S ATOM 6782 OH2 WAT S 148 14.395 37.589 28.342 1.00 35.97 S ATOM6811 OH2 WAT S 177 19.958 32.909 23.887 1.00 18.07 S ATOM 6829 OH2 WAT S195 14.106 35.347 25.480 1.00 25.75 S ATOM 6840 OH2 WAT S 206 14.04435.490 20.956 1.00 20.11 S ATOM 6928 OH2 WAT S 294 25.213 29.402 36.4561.00 21.97 S ATOM 6929 OH2 WAT S 295 4.780 29.656 25.498 1.00 28.39 SATOM 6940 OH2 WAT S 306 11.910 36.992 22.272 1.00 27.44 S ATOM 7008 OH2WAT S 374 19.731 28.119 43.144 1.00 34.76 S ATOM 7079 OH2 WAT S 4459.001 41.153 37.697 1.00 40.98 S ATOM 7085 OH2 WAT S 451 14.312 39.33522.120 1.00 52.27 S ATOM 7095 OH2 WAT S 461 11.445 36.299 24.804 1.0039.65 S ATOM 7123 OH2 WAT S 489 11.366 30.498 26.166 1.00 37.93 S ATOM7129 OH2 WAT S 495 16.228 23.406 21.692 1.00 34.70 S ATOM 7138 OH2 WAT S504 21.673 36.938 40.112 1.00 39.58 S ATOM 7140 OH2 WAT S 506 8.18635.879 39.587 1.00 35.09 S ATOM 7155 OH2 WAT S 521 17.208 36.485 21.7851.00 33.85 S ATOM 7179 OH2 WAT S 545 7.692 39.218 31.544 1.00 38.01 SATOM 7184 OH2 WAT S 550 16.301 40.121 43.773 1.00 42.74 S ATOM 7205 OH2WAT S 571 16.471 40.729 21.826 1.00 44.98 S ATOM 7219 OH2 WAT S 58512.552 26.597 33.929 1.00 43.65 S ATOM 7229 OH2 WAT S 595 17.756 38.96620.182 1.00 39.29 S ATOM 7231 OH2 WAT S 597 13.596 27.392 25.614 1.0033.67 S ATOM 7235 OH2 WAT S 601 8.227 29.798 24.106 1.00 42.88 S ATOM7250 OH2 WAT S 616 12.430 28.404 38.196 1.00 28.06 S ATOM 7302 OH2 WAT S668 8.268 32.489 24.271 1.00 34.58 S ATOM 7306 OH2 WAT S 672 13.73843.695 22.850 1.00 40.33 S ATOM 7350 OH2 WAT S 716 16.122 38.680 37.5101.00 37.39 S ATOM 7351 OH2 WAT S 717 12.657 31.864 34.383 1.00 37.30 SATOM 7362 OH2 WAT S 728 24.227 34.662 22.649 1.00 33.80 S ATOM 7363 OH2WAT S 729 25.788 32.632 21.734 1.00 31.91 S ATOM 7398 OH2 WAT S 76415.402 25.563 30.917 1.00 22.67 S ATOM 7399 OH2 WAT S 765 13.051 32.78231.072 1.00 31.89 S ATOM 7400 OH2 WAT S 766 10.600 32.486 30.037 1.0038.06 S ATOM 7453 OH2 WAT S 818 10.407 33.035 26.315 1.00 34.27 S ATOM7454 OH2 WAT S 819 4.103 39.433 24.839 1.00 35.58 S ATOM 7455 OH2 WAT S820 8.800 40.482 25.686 1.00 38.38 S ATOM 7466 OH2 WAT S 831 22.90542.140 23.725 1.00 34.87 S ATOM 7523 OH2 WAT S 890 11.498 40.681 41.8111.00 34.74 S ATOM 7533 OH2 WAT S 901 21.231 36.504 45.050 1.00 40.93 SATOM 7540 OH2 WAT S 908 16.196 42.111 32.687 1.00 37.19 S ATOM 7588 OH2WAT S 1234 13.747 22.487 22.995 1.00 32.97 S

TABLE 3 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with calcium, glutathione and9,11-dideoxy-9α,11α- methanoepoxyprostaglandine F_(2α)(U46) ATOM 4966 NTYR A 8 −2.271 −4.196 32.836 1.00 14.93 A ATOM 4967 CA TYR A 8 −0.858−4.474 33.097 1.00 15.12 A ATOM 4968 CB TYR A 8 −0.097 −3.155 33.2721.00 14.72 A ATOM 4969 CG TYR A 8 1.411 −3.302 33.334 1.00 14.32 A ATOM4970 CD1 TYR A 8 2.128 −3.846 32.262 1.00 13.92 A ATOM 4971 CE1 TYR A 83.518 −3.985 32.321 1.00 13.52 A ATOM 4972 CD2 TYR A 8 2.125 −2.89834.469 1.00 14.03 A ATOM 4973 CE2 TYR A 8 3.508 −3.032 34.539 1.00 13.52A ATOM 4974 CZ TYR A 8 4.199 −3.577 33.461 1.00 13.52 A ATOM 4975 OH TYRA 8 5.563 −3.718 33.529 1.00 13.03 A ATOM 4976 C TYR A 8 −0.758 −5.29334.384 1.00 15.52 A ATOM 4977 O TYR A 8 −1.775 −5.603 35.002 1.00 15.35A ATOM 4978 N PHE A 9 0.460 −5.652 34.782 1.00 15.96 A ATOM 4979 CA PHEA 9 0.654 −6.400 36.021 1.00 16.41 A ATOM 4980 CB PHE A 9 2.049 −7.02936.071 1.00 16.62 A ATOM 4981 CG PHE A 9 2.240 −8.149 35.092 1.00 17.03A ATOM 4982 CD1 PHE A 9 3.165 −8.035 34.055 1.00 17.22 A ATOM 4983 CD2PHE A 9 1.497 −9.322 35.209 1.00 17.29 A ATOM 4984 CE1 PHE A 9 3.352−9.072 33.143 1.00 17.28 A ATOM 4985 CE2 PHE A 9 1.671 −10.371 34.3041.00 17.39 A ATOM 4986 CZ PHE A 9 2.603 −10.245 33.267 1.00 17.64 A ATOM4987 C PHE A 9 0.495 −5.427 37.187 1.00 16.51 A ATOM 4988 O PHE A 90.380 −4.220 36.975 1.00 16.43 A ATOM 4989 N ASN A 10 0.485 −5.95138.410 1.00 16.68 A ATOM 4990 CA ASN A 10 0.345 −5.114 39.595 1.00 17.13A ATOM 4991 CB ASN A 10 −0.235 −5.911 40.765 1.00 17.62 A ATOM 4992 CGASN A 10 −0.251 −5.111 42.053 1.00 18.18 A ATOM 4993 OD1 ASN A 10 −0.602−3.927 42.060 1.00 18.91 A ATOM 4994 ND2 ASN A 10 0.120 −5.751 43.1511.00 18.74 A ATOM 4995 C ASN A 10 1.695 −4.539 39.996 1.00 17.08 A ATOM4996 O ASN A 10 2.278 −4.934 41.002 1.00 17.04 A ATOM 4997 N MET A 112.189 −3.607 39.189 1.00 16.98 A ATOM 4998 CA MET A 11 3.467 −2.96239.448 1.00 16.70 A ATOM 4999 CB MET A 11 4.626 −3.927 39.141 1.00 17.68A ATOM 5000 CG MET A 11 4.630 −4.530 37.748 1.00 18.92 A ATOM 5001 SDMET A 11 6.178 −5.456 37.353 1.00 20.84 A ATOM 5002 CE MET A 11 5.595−7.137 37.373 1.00 19.96 A ATOM 5003 C MET A 11 3.561 −1.708 38.587 1.0015.92 A ATOM 5004 O MET A 11 2.740 −1.512 37.702 1.00 15.49 A ATOM 5005N ARG A 12 4.531 −0.842 38.872 1.00 15.17 A ATOM 5006 CA ARG A 12 4.6970.372 38.084 1.00 14.70 A ATOM 5007 CB ARG A 12 5.759 1.285 38.704 1.0014.69 A ATOM 5008 CG ARG A 12 5.418 1.777 40.110 1.00 15.00 A ATOM 5009CD ARG A 12 6.413 2.825 40.594 1.00 14.97 A ATOM 5010 NE ARG A 12 7.7852.323 40.634 1.00 15.22 A ATOM 5011 CZ ARG A 12 8.265 1.490 41.556 1.0015.45 A ATOM 5012 NH1 ARG A 12 7.485 1.052 42.536 1.00 15.40 A ATOM 5013NH2 ARG A 12 9.533 1.096 41.502 1.00 15.26 A ATOM 5014 C ARG A 12 5.136−0.069 36.695 1.00 14.31 A ATOM 5015 O ARG A 12 4.432 0.147 35.710 1.0013.90 A ATOM 5016 N GLY A 13 6.301 −0.708 36.639 1.00 13.97 A ATOM 5017CA GLY A 13 6.837 −1.202 35.388 1.00 13.65 A ATOM 5018 C GLY A 13 6.705−0.260 34.207 1.00 13.50 A ATOM 5019 O GLY A 13 6.938 0.941 34.321 1.0013.35 A ATOM 5020 N ARG A 14 6.309 −0.816 33.070 1.00 13.31 A ATOM 5021CA ARG A 14 6.179 −0.047 31.848 1.00 13.30 A ATOM 5022 CB ARG A 14 6.431−0.959 30.650 1.00 14.32 A ATOM 5023 CG ARG A 14 7.877 −1.395 30.5421.00 16.00 A ATOM 5024 CD ARG A 14 8.117 −2.259 29.325 1.00 17.28 A ATOM5025 NE ARG A 14 9.532 −2.265 28.979 1.00 18.88 A ATOM 5026 CZ ARG A 1410.134 −1.329 28.246 1.00 19.26 A ATOM 5027 NH1 ARG A 14 9.444 −0.30427.762 1.00 19.28 A ATOM 5028 NH2 ARG A 14 11.442 −1.408 28.014 1.0020.21 A ATOM 5029 C ARG A 14 4.859 0.689 31.669 1.00 12.77 A ATOM 5030 OARG A 14 4.696 1.435 30.710 1.00 12.75 A ATOM 5031 N ALA A 15 3.9200.496 32.590 1.00 12.21 A ATOM 5032 CA ALA A 15 2.624 1.159 32.493 1.0011.48 A ATOM 5033 CB ALA A 15 1.531 0.245 33.019 1.00 11.52 A ATOM 5034C ALA A 15 2.596 2.464 33.261 1.00 10.95 A ATOM 5035 O ALA A 15 1.7803.352 32.977 1.00 10.86 A ATOM 5036 N GLU A 16 3.490 2.580 34.238 1.0010.32 A ATOM 5037 CA GLU A 16 3.546 3.771 35.087 1.00 9.76 A ATOM 5038CB GLU A 16 4.748 3.677 36.036 1.00 9.29 A ATOM 5039 CG GLU A 16 4.6484.565 37.277 1.00 8.91 A ATOM 5040 CD GLU A 16 3.485 4.192 38.189 1.008.41 A ATOM 5041 OE1 GLU A 16 2.858 3.134 37.983 1.00 8.43 A ATOM 5042OE2 GLU A 16 3.199 4.960 39.125 1.00 8.51 A ATOM 5043 C GLU A 16 3.5905.084 34.303 1.00 9.64 A ATOM 5044 O GLU A 16 2.999 6.071 34.730 1.009.63 A ATOM 5045 N ILE A 17 4.287 5.096 33.166 1.00 9.45 A ATOM 5046 CAILE A 17 4.377 6.312 32.368 1.00 9.29 A ATOM 5047 CB ILE A 17 5.3336.139 31.150 1.00 9.25 A ATOM 5048 CG2 ILE A 17 4.867 5.015 30.251 1.009.64 A ATOM 5049 CG1 ILE A 17 5.413 7.442 30.358 1.00 9.55 A ATOM 5050CD1 ILE A 17 5.988 8.596 31.168 1.00 9.78 A ATOM 5051 C ILE A 17 2.9846.717 31.892 1.00 9.19 A ATOM 5052 O ILE A 17 2.648 7.897 31.845 1.008.98 A ATOM 5242 N TRP A 39 −2.591 −14.181 33.457 1.00 37.71 A ATOM 5243CA TRP A 39 −1.830 −13.655 32.329 1.00 37.46 A ATOM 5244 CB TRP A 39−0.376 −13.394 32.737 1.00 37.38 A ATOM 5245 CG TRP A 39 0.495 −12.95631.594 1.00 37.31 A ATOM 5246 CD2 TRP A 39 0.174 −11.987 30.583 1.0037.22 A ATOM 5247 CE2 TRP A 39 1.277 −11.918 29.704 1.00 37.19 A ATOM5248 CE3 TRP A 39 −0.940 −11.171 30.336 1.00 37.22 A ATOM 5249 CD1 TRP A39 1.745 −13.416 31.295 1.00 37.27 A ATOM 5250 NE1 TRP A 39 2.220−12.801 30.160 1.00 37.23 A ATOM 5251 CZ2 TRP A 39 1.300 −11.068 28.5941.00 37.19 A ATOM 5252 CZ3 TRP A 39 −0.916 −10.323 29.230 1.00 37.17 AATOM 5253 CH2 TRP A 39 0.198 −10.281 28.374 1.00 37.16 A ATOM 5254 C TRPA 39 −1.866 −14.602 31.124 1.00 37.40 A ATOM 5255 O TRP A 39 −2.138−14.177 30.003 1.00 37.29 A ATOM 5256 N PRO A 40 −1.597 −15.901 31.3421.00 37.35 A ATOM 5257 CD PRO A 40 −1.235 −16.548 32.616 1.00 37.43 AATOM 5258 CA PRO A 40 −1.605 −16.881 30.251 1.00 37.26 A ATOM 5259 CBPRO A 40 −1.489 −18.212 30.987 1.00 37.31 A ATOM 5260 CG PRO A 40 −0.618−17.854 32.153 1.00 37.40 A ATOM 5261 C PRO A 40 −2.843 −16.817 29.3631.00 37.11 A ATOM 5262 O PRO A 40 −2.739 −16.888 28.139 1.00 37.23 AATOM 5263 N GLU A 41 −4.011 −16.677 29.981 1.00 36.89 A ATOM 5264 CA GLUA 41 −5.265 −16.614 29.236 1.00 36.63 A ATOM 5265 CB GLU A 41 −6.457−16.755 30.188 1.00 37.02 A ATOM 5266 CG GLU A 41 −7.757 −17.156 29.5011.00 37.64 A ATOM 5267 CD GLU A 41 −7.734 −18.601 29.023 1.00 38.10 AATOM 5268 OE1 GLU A 41 −8.709 −19.033 28.364 1.00 38.32 A ATOM 5269 OE2GLU A 41 −6.741 −19.307 29.311 1.00 38.26 A ATOM 5270 C GLU A 41 −5.381−15.297 28.474 1.00 36.10 A ATOM 5271 O GLU A 41 −5.703 −15.281 27.2851.00 36.26 A ATOM 5272 N ILE A 42 −5.120 −14.194 29.166 1.00 35.28 AATOM 5273 CA ILE A 42 −5.204 −12.874 28.553 1.00 34.47 A ATOM 5274 CBILE A 42 −4.980 −11.773 29.597 1.00 34.57 A ATOM 5275 CG2 ILE A 42−5.152 −10.406 28.953 1.00 34.48 A ATOM 5276 CG1 ILE A 42 −5.968 −11.95230.750 1.00 34.54 A ATOM 5277 CD1 ILE A 42 −5.687 −11.076 31.944 1.0034.74 A ATOM 5278 C ILE A 42 −4.173 −12.715 27.441 1.00 33.83 A ATOM5279 O ILE A 42 −4.466 −12.161 26.384 1.00 33.69 A ATOM 5280 N LYS A 43−2.968 −13.213 27.691 1.00 33.07 A ATOM 5281 CA LYS A 43 −1.879 −13.13326.729 1.00 32.30 A ATOM 5282 CB LYS A 43 −0.664 −13.899 27.258 1.0032.18 A ATOM 5283 CG LYS A 43 0.536 −13.883 26.324 1.00 32.18 A ATOM5284 CD LYS A 43 1.622 −14.833 26.798 1.00 32.02 A ATOM 5285 CE LYS A 432.795 −14.865 25.831 1.00 31.99 A ATOM 5286 NZ LYS A 43 3.484 −13.54225.723 1.00 31.70 A ATOM 5287 C LYS A 43 −2.267 −13.674 25.354 1.0031.74 A ATOM 5288 O LYS A 43 −2.038 −13.022 24.333 1.00 31.67 A ATOM5328 N GLY A 49 0.717 −10.483 22.236 1.00 21.45 A ATOM 5329 CA GLY A 490.900 −11.142 23.516 1.00 20.85 A ATOM 5330 C GLY A 49 1.735 −10.43324.567 1.00 20.53 A ATOM 5331 O GLY A 49 2.506 −11.072 25.276 1.00 20.53A ATOM 5332 N LYS A 50 1.590 −9.120 24.688 1.00 20.06 A ATOM 5333 CA LYSA 50 2.354 −8.390 25.686 1.00 19.66 A ATOM 5334 CB LYS A 50 3.683 −7.91625.085 1.00 19.97 A ATOM 5335 CG LYS A 50 4.636 −9.061 24.812 1.00 20.63A ATOM 5336 CD LYS A 50 5.846 −8.644 24.024 1.00 21.03 A ATOM 5337 CELYS A 50 6.699 −9.864 23.706 1.00 21.10 A ATOM 5338 NZ LYS A 50 5.873−10.927 23.044 1.00 21.21 A ATOM 5339 C LYS A 50 1.601 −7.206 26.2711.00 19.21 A ATOM 5340 O LYS A 50 0.713 −6.633 25.636 1.00 18.74 A ATOM5341 N ILE A 51 1.963 −6.852 27.497 1.00 18.42 A ATOM 5342 CA ILE A 511.354 −5.720 28.162 1.00 18.05 A ATOM 5343 CB ILE A 51 0.574 −6.14929.414 1.00 18.14 A ATOM 5344 CG2 ILE A 51 −0.755 −6.739 29.010 1.0017.97 A ATOM 5345 CG1 ILE A 51 1.404 −7.128 30.246 1.00 18.34 A ATOM5346 CD1 ILE A 51 0.681 −7.613 31.494 1.00 18.26 A ATOM 5347 C ILE A 512.424 −4.699 28.538 1.00 17.67 A ATOM 5348 O ILE A 51 3.618 −5.01228.572 1.00 17.72 A ATOM 5349 N PRO A 52 2.002 −3.473 28.874 1.00 17.15A ATOM 5350 CD PRO A 52 2.906 −2.369 29.239 1.00 17.33 A ATOM 5351 CAPRO A 52 0.610 −3.021 28.909 1.00 16.82 A ATOM 5352 CB PRO A 52 0.703−1.736 29.713 1.00 16.81 A ATOM 5353 CG PRO A 52 1.968 −1.159 29.2051.00 16.96 A ATOM 5354 C PRO A 52 −0.093 −2.777 27.584 1.00 16.60 A ATOM5355 O PRO A 52 0.526 −2.674 26.526 1.00 16.29 A ATOM 5356 N ILE A 53−1.411 −2.678 27.672 1.00 16.36 A ATOM 5357 CA ILE A 53 −2.233 −2.36126.522 1.00 16.17 A ATOM 5358 CB ILE A 53 −2.992 −3.587 25.980 1.0016.14 A ATOM 5359 CG2 ILE A 53 −2.000 −4.620 25.440 1.00 16.39 A ATOM5360 CG1 ILE A 53 −3.875 −4.184 27.071 1.00 16.34 A ATOM 5361 CD1 ILE A53 −4.859 −5.218 26.544 1.00 16.22 A ATOM 5362 C ILE A 53 −3.235 −1.32527.015 1.00 15.98 A ATOM 5363 O ILE A 53 −3.563 −1.277 28.202 1.00 15.70A ATOM 5423 N HIS A 62 −1.249 −1.093 22.011 1.00 11.78 A ATOM 5424 CAHIS A 62 −0.158 −1.730 22.757 1.00 11.13 A ATOM 5425 CB HIS A 62 0.120−3.150 22.240 1.00 11.01 A ATOM 5426 CG HIS A 62 0.673 −3.202 20.8481.00 10.84 A ATOM 5427 CD2 HIS A 62 1.903 −3.533 20.392 1.00 10.56 AATOM 5428 ND1 HIS A 62 −0.087 −2.926 19.732 1.00 10.84 A ATOM 5429 CE1HIS A 62 0.650 −3.090 18.648 1.00 10.55 A ATOM 5430 NE2 HIS A 62 1.861−3.458 19.021 1.00 10.75 A ATOM 5431 C HIS A 62 1.112 −0.882 22.665 1.0010.62 A ATOM 5432 O HIS A 62 1.118 0.155 21.996 1.00 10.80 A ATOM 5433 NGLN A 63 2.176 −1.337 23.332 1.00 10.07 A ATOM 5434 CA GLN A 63 3.465−0.641 23.377 1.00 9.39 A ATOM 5435 CB GLN A 63 3.957 −0.289 21.969 1.009.20 A ATOM 5436 CG GLN A 63 4.702 −1.417 21.248 1.00 8.99 A ATOM 5437CD GLN A 63 5.911 −1.932 22.027 1.00 8.95 A ATOM 5438 OE1 GLN A 63 6.481−1.220 22.858 1.00 8.52 A ATOM 5439 NE2 GLN A 63 6.315 −3.165 21.7451.00 8.76 A ATOM 5440 C GLN A 63 3.324 0.618 24.223 1.00 8.90 A ATOM5441 O GLN A 63 2.781 1.629 23.769 1.00 9.08 A ATOM 5442 N SER A 643.830 0.554 25.452 1.00 8.48 A ATOM 5443 CA SER A 64 3.708 1.668 26.3961.00 8.06 A ATOM 5444 CB SER A 64 4.440 1.342 27.706 1.00 7.67 A ATOM5445 OG SER A 64 5.839 1.246 27.528 1.00 8.18 A ATOM 5446 C SER A 644.143 3.045 25.902 1.00 7.75 A ATOM 5447 O SER A 64 3.447 4.032 26.1411.00 7.74 A ATOM 5448 N LEU A 65 5.284 3.126 25.225 1.00 7.75 A ATOM5449 CA LEU A 65 5.754 4.424 24.752 1.00 7.47 A ATOM 5450 CB LEU A 657.224 4.346 24.359 1.00 7.66 A ATOM 5451 CG LEU A 65 8.162 3.849 25.4611.00 7.74 A ATOM 5452 CD1 LEU A 65 9.591 4.192 25.062 1.00 7.25 A ATOM5453 CD2 LEU A 65 7.820 4.516 26.812 1.00 7.33 A ATOM 5454 C LEU A 654.928 4.945 23.586 1.00 7.33 A ATOM 5455 O LEU A 65 4.768 6.151 23.4261.00 7.33 A ATOM 5662 N ASP A 93 13.523 7.274 24.597 1.00 7.43 A ATOM5663 CA ASP A 93 14.133 6.074 24.039 1.00 7.59 A ATOM 5664 CB ASP A 9314.267 6.190 22.520 1.00 7.58 A ATOM 5665 CG ASP A 93 12.964 5.86721.793 1.00 7.82 A ATOM 5666 OD1 ASP A 93 12.977 5.837 20.550 1.00 8.49A ATOM 5667 OD2 ASP A 93 11.937 5.640 22.466 1.00 7.73 A ATOM 5668 C ASPA 93 15.494 5.763 24.674 1.00 7.65 A ATOM 5669 O ASP A 93 15.839 4.59724.858 1.00 8.00 A ATOM 5670 N THR A 94 16.259 6.800 25.009 1.00 7.91 AATOM 5671 CA THR A 94 17.561 6.608 25.646 1.00 8.08 A ATOM 5672 CB THR A94 18.281 7.963 25.879 1.00 8.13 A ATOM 5673 OG1 THR A 94 18.619 8.54724.617 1.00 8.31 A ATOM 5674 CG2 THR A 94 19.557 7.772 26.701 1.00 8.08A ATOM 5675 C THR A 94 17.361 5.905 26.993 1.00 8.54 A ATOM 5676 O THR A94 18.046 4.925 27.308 1.00 8.42 A ATOM 5677 N LEU A 95 16.424 6.41027.788 1.00 8.76 A ATOM 5678 CA LEU A 95 16.137 5.804 29.079 1.00 9.53 AATOM 5679 CB LEU A 95 15.107 6.642 29.851 1.00 9.33 A ATOM 5680 CG LEU A95 15.647 7.972 30.383 1.00 9.50 A ATOM 5681 CD1 LEU A 95 14.517 8.82730.949 1.00 9.22 A ATOM 5682 CD2 LEU A 95 16.694 7.684 31.453 1.00 9.41A ATOM 5683 C LEU A 95 15.618 4.377 28.879 1.00 9.79 A ATOM 5684 O LEU A95 16.055 3.460 29.566 1.00 9.96 A ATOM 5685 N ASP A 96 14.709 4.20027.920 1.00 10.44 A ATOM 5686 CA ASP A 96 14.123 2.896 27.626 1.00 11.05A ATOM 5687 CB ASP A 96 13.062 3.027 26.529 1.00 11.36 A ATOM 5688 CGASP A 96 12.107 1.841 26.499 1.00 11.78 A ATOM 5689 OD1 ASP A 96 11.6401.431 27.579 1.00 12.41 A ATOM 5690 OD2 ASP A 96 11.806 1.334 25.4091.00 12.03 A ATOM 5691 C ASP A 96 15.182 1.876 27.201 1.00 11.34 A ATOM5692 O ASP A 96 15.169 0.734 27.650 1.00 11.33 A ATOM 5693 N ASP A 9716.092 2.294 26.329 1.00 11.73 A ATOM 5694 CA ASP A 97 17.154 1.41225.875 1.00 12.14 A ATOM 5695 CB ASP A 97 18.136 2.154 24.963 1.00 11.82A ATOM 5696 CG ASP A 97 17.599 2.373 23.544 1.00 11.92 A ATOM 5697 OD1ASP A 97 18.280 3.083 22.784 1.00 11.78 A ATOM 5698 OD2 ASP A 97 16.5241.840 23.187 1.00 11.79 A ATOM 5699 C ASP A 97 17.924 0.865 27.084 1.0012.59 A ATOM 5700 O ASP A 97 18.228 −0.326 27.150 1.00 12.62 A ATOM 5701N PHE A 98 18.242 1.731 28.041 1.00 13.02 A ATOM 5702 CA PHE A 98 18.9921.296 29.219 1.00 13.80 A ATOM 5703 CB PHE A 98 19.449 2.500 30.047 1.0013.80 A ATOM 5704 CG PHE A 98 20.332 2.127 31.203 1.00 14.07 A ATOM 5705CD1 PHE A 98 21.550 1.488 30.990 1.00 14.20 A ATOM 5706 CD2 PHE A 9819.937 2.391 32.507 1.00 14.15 A ATOM 5707 CE1 PHE A 98 22.358 1.11532.064 1.00 14.32 A ATOM 5708 CE2 PHE A 98 20.736 2.022 33.583 1.0014.28 A ATOM 5709 CZ PHE A 98 21.948 1.384 33.361 1.00 14.12 A ATOM 5710C PHE A 98 18.209 0.335 30.112 1.00 14.33 A ATOM 5711 O PHE A 98 18.705−0.739 30.467 1.00 14.62 A ATOM 5712 N MET A 99 16.992 0.722 30.482 1.0014.73 A ATOM 5713 CA MET A 99 16.158 −0.120 31.329 1.00 15.34 A ATOM5714 CB MET A 99 14.798 0.546 31.574 1.00 15.08 A ATOM 5715 CG MET A 9914.878 1.932 32.202 1.00 14.94 A ATOM 5716 SD MET A 99 15.699 1.91033.803 1.00 14.67 A ATOM 5717 CE MET A 99 14.395 1.275 34.807 1.00 14.69A ATOM 5718 C MET A 99 15.938 −1.489 30.691 1.00 16.11 A ATOM 5719 O META 99 15.882 −2.504 31.387 1.00 15.98 A ATOM 5720 N SER A 100 15.811−1.516 29.366 1.00 16.74 A ATOM 5721 CA SER A 100 15.576 −2.767 28.6561.00 17.44 A ATOM 5722 CB SER A 100 15.116 −2.479 27.225 1.00 17.47 AATOM 5723 OG SER A 100 13.823 −1.884 27.234 1.00 17.51 A ATOM 5724 C SERA 100 16.797 −3.681 28.656 1.00 18.04 A ATOM 5725 O SER A 100 16.674−4.888 28.436 1.00 18.07 A ATOM 5726 N CYS A 101 17.972 −3.111 28.9121.00 18.65 A ATOM 5727 CA CYS A 101 19.196 −3.905 28.964 1.00 19.36 AATOM 5728 CB CYS A 101 20.428 −3.006 29.108 1.00 19.22 A ATOM 5729 SGCYS A 101 20.898 −2.082 27.630 1.00 20.13 A ATOM 5730 C CYS A 101 19.167−4.889 30.134 1.00 19.75 A ATOM 5731 O CYS A 101 19.772 −5.950 30.0591.00 19.91 A ATOM 5732 N PHE A 102 18.482 −4.533 31.218 1.00 20.31 AATOM 5733 CA PHE A 102 18.410 −5.420 32.376 1.00 21.09 A ATOM 5734 CBPHE A 102 17.826 −4.693 33.594 1.00 20.83 A ATOM 5735 CG PHE A 10218.672 −3.551 34.087 1.00 20.72 A ATOM 5736 CD1 PHE A 102 18.775 −2.37633.344 1.00 20.56 A ATOM 5737 CD2 PHE A 102 19.374 −3.652 35.290 1.0020.64 A ATOM 5738 CE1 PHE A 102 19.565 −1.313 33.788 1.00 20.64 A ATOM5739 CE2 PHE A 102 20.170 −2.597 35.750 1.00 20.52 A ATOM 5740 CZ PHE A102 20.267 −1.423 34.996 1.00 20.66 A ATOM 5741 C PHE A 102 17.554−6.645 32.060 1.00 21.79 A ATOM 5742 O PHE A 102 16.490 −6.525 31.4561.00 21.62 A ATOM 5743 N PRO A 103 18.024 −7.844 32.450 1.00 22.58 AATOM 5744 CD PRO A 103 19.392 −8.117 32.928 1.00 22.84 A ATOM 5745 CAPRO A 103 17.297 −9.098 32.211 1.00 23.41 A ATOM 5746 CB PRO A 10318.415 −10.133 32.185 1.00 23.19 A ATOM 5747 CG PRO A 103 19.353 −9.61133.222 1.00 23.10 A ATOM 5748 C PRO A 103 16.272 −9.366 33.321 1.0024.25 A ATOM 5749 O PRO A 103 16.459 −10.248 34.160 1.00 24.19 A ATOM5750 N TRP A 104 15.191 −8.594 33.313 1.00 25.16 A ATOM 5751 CA TRP A104 14.142 −8.722 34.313 1.00 26.25 A ATOM 5752 CB TRP A 104 13.049−7.673 34.072 1.00 25.95 A ATOM 5753 CG TRP A 104 13.551 −6.261 33.9461.00 25.64 A ATOM 5754 CD2 TRP A 104 13.907 −5.375 35.016 1.00 25.47 AATOM 5755 CE2 TRP A 104 14.332 −4.162 34.429 1.00 25.40 A ATOM 5756 CE3TRP A 104 13.909 −5.488 36.412 1.00 25.27 A ATOM 5757 CD1 TRP A 10413.770 −5.568 32.788 1.00 25.58 A ATOM 5758 NE1 TRP A 104 14.237 −4.30733.070 1.00 25.45 A ATOM 5759 CZ2 TRP A 104 14.757 −3.067 35.193 1.0025.38 A ATOM 5760 CZ3 TRP A 104 14.331 −4.398 37.173 1.00 25.16 A ATOM5761 CH2 TRP A 104 14.749 −3.205 36.560 1.00 25.21 A ATOM 5762 C TRP A104 13.511 −10.115 34.334 1.00 27.21 A ATOM 5763 O TRP A 104 13.078−10.597 35.383 1.00 27.22 A ATOM 5764 N ALA A 105 13.472 −10.763 33.1751.00 28.32 A ATOM 5765 CA ALA A 105 12.872 −12.087 33.058 1.00 29.49 AATOM 5766 CB ALA A 105 12.207 −12.226 31.697 1.00 29.48 A ATOM 5767 CALA A 105 13.853 −13.233 33.270 1.00 30.44 A ATOM 5768 O ALA A 10513.445 −14.391 33.354 1.00 30.58 A ATOM 5769 N GLU A 106 15.140 −12.91733.369 1.00 31.43 A ATOM 5770 CA GLU A 106 16.147 −13.954 33.552 1.0032.55 A ATOM 5771 CB GLU A 106 17.545 −13.338 33.620 1.00 32.51 A ATOM5772 CG GLU A 106 18.634 −14.386 33.634 1.00 32.51 A ATOM 5773 CD GLU A106 18.498 −15.352 32.472 1.00 32.54 A ATOM 5774 OE1 GLU A 106 18.761−16.555 32.662 1.00 32.34 A ATOM 5775 OE2 GLU A 106 18.129 −14.90531.365 1.00 32.59 A ATOM 5776 C GLU A 106 15.913 −14.809 34.791 1.0033.37 A ATOM 5777 O GLU A 106 15.830 −14.294 35.908 1.00 33.46 A ATOM5778 N LYS A 107 15.813 −16.121 34.588 1.00 34.40 A ATOM 5779 CA LYS A107 15.592 −17.048 35.695 1.00 35.40 A ATOM 5780 CB LYS A 107 14.830−18.287 35.212 1.00 35.45 A ATOM 5781 CG LYS A 107 13.486 −17.992 34.5531.00 35.72 A ATOM 5782 CD LYS A 107 12.523 −17.293 35.497 1.00 35.84 AATOM 5783 CE LYS A 107 12.103 −18.197 36.639 1.00 36.12 A ATOM 5784 NZLYS A 107 11.273 −17.459 37.636 1.00 36.20 A ATOM 5785 C LYS A 10716.915 −17.471 36.336 1.00 36.00 A ATOM 5786 O LYS A 107 16.947 −17.90237.490 1.00 36.10 A ATOM 5787 N LYS A 108 18.003 −17.346 35.584 1.0036.66 A ATOM 5788 CA LYS A 108 19.325 −17.698 36.088 1.00 37.40 A ATOM5789 CB LYS A 108 20.295 −17.894 34.923 1.00 37.54 A ATOM 5790 CG LYS A108 19.855 −18.959 33.941 1.00 37.73 A ATOM 5791 CD LYS A 108 20.783−19.026 32.748 1.00 37.95 A ATOM 5792 CE LYS A 108 20.335 −20.101 31.7811.00 38.07 A ATOM 5793 NZ LYS A 108 21.226 −20.180 30.593 1.00 38.35 AATOM 5794 C LYS A 108 19.824 −16.576 36.992 1.00 37.85 A ATOM 5795 O LYSA 108 20.361 −15.575 36.514 1.00 37.87 A ATOM 5796 N GLN A 109 19.650−16.751 38.298 1.00 38.38 A ATOM 5797 CA GLN A 109 20.057 −15.742 39.2741.00 38.89 A ATOM 5798 CB GLN A 109 19.893 −16.287 40.696 1.00 39.27 AATOM 5799 CG GLN A 109 19.103 −15.372 41.621 1.00 39.77 A ATOM 5800 CDGLN A 109 17.631 −15.280 41.236 1.00 40.04 A ATOM 5801 OE1 GLN A 10916.878 −14.472 41.791 1.00 40.13 A ATOM 5802 NE2 GLN A 109 17.214−16.116 40.287 1.00 40.11 A ATOM 5803 C GLN A 109 21.491 −15.264 39.0811.00 38.96 A ATOM 5804 O GLN A 109 21.755 −14.061 39.052 1.00 39.02 AATOM 5805 N ASP A 110 22.413 −16.211 38.951 1.00 39.02 A ATOM 5806 CAASP A 110 23.826 −15.890 38.773 1.00 39.02 A ATOM 5807 CB ASP A 11024.631 −17.178 38.608 1.00 39.32 A ATOM 5808 CG ASP A 110 24.226 −17.95637.375 1.00 39.50 A ATOM 5809 OD1 ASP A 110 23.005 −18.097 37.141 1.0039.58 A ATOM 5810 OD2 ASP A 110 25.124 −18.429 36.648 1.00 39.67 A ATOM5811 C ASP A 110 24.061 −14.977 37.571 1.00 38.89 A ATOM 5812 O ASP A110 24.802 −13.999 37.663 1.00 38.88 A ATOM 5813 N VAL A 111 23.433−15.302 36.445 1.00 38.64 A ATOM 5814 CA VAL A 111 23.581 −14.507 35.2311.00 38.36 A ATOM 5815 CB VAL A 111 23.054 −15.270 34.001 1.00 38.38 AATOM 5816 CG1 VAL A 111 23.198 −14.412 32.753 1.00 38.34 A ATOM 5817 CG2VAL A 111 23.812 −16.573 33.842 1.00 38.44 A ATOM 5818 C VAL A 11122.829 −13.183 35.349 1.00 38.10 A ATOM 5819 O VAL A 111 23.297 −12.14534.880 1.00 37.99 A ATOM 5820 N LYS A 112 21.663 −13.229 35.980 1.0037.84 A ATOM 5821 CA LYS A 112 20.851 −12.036 36.163 1.00 37.63 A ATOM5822 CB LYS A 112 19.477 −12.414 36.719 1.00 37.62 A ATOM 5823 CG LYS A112 18.545 −11.233 36.904 1.00 37.60 A ATOM 5824 CD LYS A 112 17.185−11.663 37.410 1.00 37.64 A ATOM 5825 CE LYS A 112 16.284 −10.457 37.6151.00 37.70 A ATOM 5826 NZ LYS A 112 14.951 −10.845 38.142 1.00 37.88 AATOM 5827 C LYS A 112 21.538 −11.050 37.105 1.00 37.48 A ATOM 5828 O LYSA 112 21.554 −9.846 36.850 1.00 37.36 A ATOM 5829 N GLU A 113 22.112−11.565 38.189 1.00 37.26 A ATOM 5830 CA GLU A 113 22.796 −10.723 39.1661.00 37.10 A ATOM 5831 CB GLU A 113 23.143 −11.537 40.420 1.00 37.36 AATOM 5832 CG GLU A 113 23.579 −10.692 41.622 1.00 37.69 A ATOM 5833 CDGLU A 113 22.449 −9.851 42.207 1.00 37.86 A ATOM 5834 OE1 GLU A 11322.711 −9.076 43.157 1.00 37.95 A ATOM 5835 OE2 GLU A 113 21.301 −9.97041.723 1.00 37.89 A ATOM 5836 C GLU A 113 24.070 −10.117 38.573 1.0036.80 A ATOM 5837 O GLU A 113 24.378 −8.949 38.808 1.00 36.69 A ATOM5838 N GLN A 114 24.804 −10.914 37.803 1.00 36.47 A ATOM 5839 CA GLN A114 26.037 −10.448 37.181 1.00 36.17 A ATOM 5840 CB GLN A 114 26.775−11.622 36.527 1.00 36.48 A ATOM 5841 CG GLN A 114 27.387 −12.597 37.5251.00 37.03 A ATOM 5842 CD GLN A 114 27.971 −13.841 36.869 1.00 37.38 AATOM 5843 OE1 GLN A 114 28.847 −13.752 36.005 1.00 37.53 A ATOM 5844 NE2GLN A 114 27.487 −15.012 37.282 1.00 37.45 A ATOM 5845 C GLN A 11425.768 −9.359 36.148 1.00 35.76 A ATOM 5846 O GLN A 114 26.582 −8.45235.963 1.00 35.71 A ATOM 5847 N MET A 115 24.622 −9.447 35.481 1.0035.26 A ATOM 5848 CA MET A 115 24.253 −8.459 34.474 1.00 34.74 A ATOM5849 CB MET A 115 23.147 −9.006 33.573 1.00 35.14 A ATOM 5850 CG MET A115 22.929 −8.183 32.322 1.00 35.72 A ATOM 5851 SD MET A 115 24.425−8.101 31.312 1.00 36.85 A ATOM 5852 CE MET A 115 25.020 −6.470 31.6911.00 36.19 A ATOM 5853 C MET A 115 23.792 −7.164 35.137 1.00 34.07 AATOM 5854 O MET A 115 24.214 −6.079 34.745 1.00 34.00 A ATOM 5855 N PHEA 116 22.926 −7.280 36.140 1.00 33.41 A ATOM 5856 CA PHE A 116 22.437−6.104 36.856 1.00 32.72 A ATOM 5857 CB PHE A 116 21.485 −6.507 37.9821.00 32.41 A ATOM 5858 CG PHE A 116 20.039 −6.520 37.583 1.00 32.03 AATOM 5859 CD1 PHE A 116 19.574 −7.415 36.627 1.00 31.76 A ATOM 5860 CD2PHE A 116 19.140 −5.630 38.164 1.00 31.87 A ATOM 5861 CE1 PHE A 11618.235 −7.426 36.257 1.00 31.75 A ATOM 5862 CE2 PHE A 116 17.798 −5.63237.801 1.00 31.79 A ATOM 5863 CZ PHE A 116 17.343 −6.532 36.845 1.0031.63 A ATOM 5864 C PHE A 116 23.618 −5.353 37.452 1.00 32.46 A ATOM5865 O PHE A 116 23.775 −4.147 37.253 1.00 32.41 A ATOM 6152 N TYR A 1529.234 10.144 32.617 1.00 9.71 A ATOM 6153 CA TYR A 152 9.916 8.87832.397 1.00 9.80 A ATOM 6154 CB TYR A 152 10.132 8.650 30.901 1.00 9.99A ATOM 6155 CG TYR A 152 10.202 7.183 30.526 1.00 10.38 A ATOM 6156 CD1TYR A 152 9.213 6.281 30.944 1.00 10.55 A ATOM 6157 CE1 TYR A 152 9.2674.928 30.581 1.00 10.77 A ATOM 6158 CD2 TYR A 152 11.243 6.698 29.7421.00 10.42 A ATOM 6159 CE2 TYR A 152 11.308 5.353 29.375 1.00 10.66 AATOM 6160 CZ TYR A 152 10.325 4.477 29.792 1.00 10.74 A ATOM 6161 OH TYRA 152 10.393 3.156 29.410 1.00 10.82 A ATOM 6162 C TYR A 152 11.2458.820 33.157 1.00 9.88 A ATOM 6163 O TYR A 152 11.655 7.755 33.621 1.009.73 A ATOM 6164 N TRP A 153 11.907 9.965 33.296 1.00 9.89 A ATOM 6165CA TRP A 153 13.158 10.012 34.036 1.00 10.03 A ATOM 6166 CB TRP A 15313.808 11.398 33.925 1.00 10.21 A ATOM 6167 CG TRP A 153 14.774 11.68835.031 1.00 10.40 A ATOM 6168 CD2 TRP A 153 15.930 10.920 35.389 1.0010.68 A ATOM 6169 CE2 TRP A 153 16.491 11.521 36.539 1.00 10.78 A ATOM6170 CE3 TRP A 153 16.544 9.783 34.853 1.00 10.67 A ATOM 6171 CD1 TRP A153 14.688 12.696 35.943 1.00 10.44 A ATOM 6172 NE1 TRP A 153 15.71412.603 36.854 1.00 10.64 A ATOM 6173 CZ2 TRP A 153 17.637 11.018 37.1671.00 10.84 A ATOM 6174 CZ3 TRP A 153 17.689 9.282 35.478 1.00 10.82 AATOM 6175 CH2 TRP A 153 18.220 9.902 36.623 1.00 10.64 A ATOM 6176 C TRPA 153 12.893 9.676 35.502 1.00 10.03 A ATOM 6177 O TRP A 153 13.6028.861 36.098 1.00 10.17 A ATOM 6178 N GLU A 154 11.869 10.295 36.0781.00 10.10 A ATOM 6179 CA GLU A 154 11.524 10.048 37.474 1.00 10.17 AATOM 6180 CB GLU A 154 10.403 11.001 37.919 1.00 10.10 A ATOM 6181 CGGLU A 154 10.138 11.016 39.422 1.00 9.74 A ATOM 6182 CD GLU A 154 9.2689.858 39.879 1.00 9.86 A ATOM 6183 OE1 GLU A 154 9.252 9.560 41.095 1.009.89 A ATOM 6184 OE2 GLU A 154 8.588 9.247 39.027 1.00 9.57 A ATOM 6185C GLU A 154 11.095 8.587 37.641 1.00 10.51 A ATOM 6186 O GLU A 15411.481 7.927 38.608 1.00 10.53 A ATOM 6187 N ILE A 155 10.321 8.07936.683 1.00 10.63 A ATOM 6188 CA ILE A 155 9.855 6.700 36.739 1.00 10.71A ATOM 6189 CB ILE A 155 8.823 6.430 35.625 1.00 10.90 A ATOM 6190 CG2ILE A 155 8.485 4.944 35.555 1.00 10.77 A ATOM 6191 CG1 ILE A 155 7.5597.254 35.908 1.00 10.69 A ATOM 6192 CD1 ILE A 155 6.531 7.198 34.8101.00 10.76 A ATOM 6193 C ILE A 155 11.013 5.710 36.641 1.00 10.99 A ATOM6194 O ILE A 155 11.147 4.802 37.475 1.00 10.97 A ATOM 6195 N CYS A 15611.863 5.902 35.638 1.00 11.08 A ATOM 6196 CA CYS A 156 13.017 5.03035.434 1.00 11.24 A ATOM 6197 CB CYS A 156 13.719 5.390 34.120 1.0011.05 A ATOM 6198 SG CYS A 156 12.789 4.896 32.650 1.00 11.30 A ATOM6199 C CYS A 156 14.018 5.108 36.583 1.00 11.50 A ATOM 6200 O CYS A 15614.495 4.078 37.065 1.00 11.70 A ATOM 6201 N SER A 157 14.334 6.32537.019 1.00 11.70 A ATOM 6202 CA SER A 157 15.289 6.512 38.105 1.0012.05 A ATOM 6203 CB SER A 157 15.615 7.997 38.287 1.00 11.74 A ATOM6204 OG SER A 157 14.494 8.732 38.739 1.00 11.48 A ATOM 6205 C SER A 15714.789 5.924 39.424 1.00 12.41 A ATOM 6206 O SER A 157 15.585 5.50040.266 1.00 12.70 A ATOM 6207 N THR A 158 13.475 5.905 39.612 1.00 12.70A ATOM 6208 CA THR A 158 12.913 5.341 40.829 1.00 13.05 A ATOM 6209 CBTHR A 158 11.379 5.466 40.853 1.00 13.03 A ATOM 6210 OG1 THR A 15811.014 6.842 41.007 1.00 12.82 A ATOM 6211 CG2 THR A 158 10.791 4.65942.011 1.00 12.99 A ATOM 6212 C THR A 158 13.284 3.863 40.939 1.00 13.54A ATOM 6213 O THR A 158 13.754 3.407 41.981 1.00 13.26 A ATOM 6214 N THRA 159 13.068 3.113 39.863 1.00 14.14 A ATOM 6215 CA THR A 159 13.3971.694 39.872 1.00 14.95 A ATOM 6216 CB THR A 159 12.878 0.995 38.5971.00 15.00 A ATOM 6217 OG1 THR A 159 11.445 1.015 38.607 1.00 15.26 AATOM 6218 CG2 THR A 159 13.356 −0.459 38.537 1.00 15.00 A ATOM 6219 CTHR A 159 14.901 1.459 40.021 1.00 15.25 A ATOM 6220 O THR A 159 15.3240.580 40.775 1.00 15.54 A ATOM 6221 N LEU A 160 15.709 2.249 39.323 1.0015.71 A ATOM 6222 CA LEU A 160 17.158 2.105 39.410 1.00 16.22 A ATOM6223 CB LEU A 160 17.851 3.066 38.437 1.00 16.17 A ATOM 6224 CG LEU A160 17.681 2.778 36.940 1.00 16.23 A ATOM 6225 CD1 LEU A 160 18.1933.966 36.137 1.00 16.43 A ATOM 6226 CD2 LEU A 160 18.413 1.502 36.5481.00 15.89 A ATOM 6227 C LEU A 160 17.653 2.366 40.831 1.00 16.63 A ATOM6228 O LEU A 160 18.557 1.683 41.316 1.00 16.60 A ATOM 6229 N LEU A 16117.059 3.356 41.493 1.00 16.97 A ATOM 6230 CA LEU A 161 17.445 3.69542.858 1.00 17.42 A ATOM 6231 CB LEU A 161 16.733 4.972 43.316 1.0016.98 A ATOM 6232 CG LEU A 161 17.249 6.288 42.728 1.00 16.98 A ATOM6233 CD1 LEU A 161 16.334 7.429 43.147 1.00 16.61 A ATOM 6234 CD2 LEU A161 18.682 6.546 43.201 1.00 16.65 A ATOM 6235 C LEU A 161 17.132 2.54843.818 1.00 17.85 A ATOM 6236 O LEU A 161 17.722 2.449 44.895 1.00 18.15A ATOM 6237 N VAL A 162 16.196 1.691 43.428 1.00 17.99 A ATOM 6238 CAVAL A 162 15.831 0.548 44.245 1.00 18.31 A ATOM 6239 CB VAL A 162 14.611−0.199 43.647 1.00 18.37 A ATOM 6240 CG1 VAL A 162 14.406 −1.530 44.3541.00 18.47 A ATOM 6241 CG2 VAL A 162 13.356 0.660 43.788 1.00 18.42 AATOM 6242 C VAL A 162 17.015 −0.418 44.340 1.00 18.61 A ATOM 6243 O VALA 162 17.236 −1.048 45.378 1.00 18.71 A ATOM 6244 N PHE A 163 17.781−0.520 43.257 1.00 18.71 A ATOM 6245 CA PHE A 163 18.938 −1.409 43.2091.00 18.91 A ATOM 6246 CB PHE A 163 18.999 −2.128 41.852 1.00 18.88 AATOM 6247 CG PHE A 163 17.789 −2.965 41.558 1.00 18.73 A ATOM 6248 CD1PHE A 163 16.734 −2.448 40.822 1.00 18.63 A ATOM 6249 CD2 PHE A 16317.678 −4.254 42.067 1.00 18.63 A ATOM 6250 CE1 PHE A 163 15.584 −3.19840.599 1.00 18.60 A ATOM 6251 CE2 PHE A 163 16.529 −5.011 41.847 1.0018.56 A ATOM 6252 CZ PHE A 163 15.483 −4.480 41.114 1.00 18.40 A ATOM6253 C PHE A 163 20.262 −0.692 43.468 1.00 19.04 A ATOM 6254 O PHE A 16321.251 −1.326 43.832 1.00 18.99 A ATOM 6528 N THR A 197 4.484 −1.11145.252 1.00 22.77 A ATOM 6529 CA THR A 197 5.126 −2.297 44.695 1.0022.69 A ATOM 6530 CB THR A 197 4.568 −2.649 43.296 1.00 22.64 A ATOM6531 OG1 THR A 197 4.713 −1.524 42.419 1.00 22.39 A ATOM 6532 CG2 THR A197 3.096 −3.040 43.393 1.00 22.49 A ATOM 6533 C THR A 197 6.627 −2.06244.583 1.00 22.75 A ATOM 6534 O THR A 197 7.087 −0.922 44.636 1.00 22.48A ATOM 6535 N LYS A 198 7.390 −3.139 44.428 1.00 22.84 A ATOM 6536 CALYS A 198 8.835 −3.014 44.305 1.00 23.15 A ATOM 6537 CB LYS A 198 9.503−4.385 44.446 1.00 23.45 A ATOM 6538 CG LYS A 198 11.027 −4.339 44.4811.00 23.89 A ATOM 6539 CD LYS A 198 11.617 −5.719 44.748 1.00 24.34 AATOM 6540 CE LYS A 198 13.135 −5.669 44.905 1.00 24.64 A ATOM 6541 NZLYS A 198 13.715 −7.011 45.224 1.00 24.86 A ATOM 6542 C LYS A 198 9.201−2.391 42.960 1.00 23.13 A ATOM 6543 O LYS A 198 9.917 −1.393 42.9091.00 23.17 A ATOM 6544 N LEU A 199 8.706 −2.980 41.876 1.00 23.24 A ATOM6545 CA LEU A 199 8.989 −2.475 40.537 1.00 23.52 A ATOM 6546 CB LEU A199 9.571 −3.588 39.652 1.00 23.79 A ATOM 6547 CG LEU A 199 10.941−4.180 40.010 1.00 24.11 A ATOM 6548 CD1 LEU A 199 11.934 −3.056 40.3021.00 24.28 A ATOM 6549 CD2 LEU A 199 10.810 −5.078 41.220 1.00 24.55 AATOM 6550 C LEU A 199 7.739 −1.894 39.871 1.00 23.53 A ATOM 6551 O LEU A199 6.704 −1.767 40.557 1.00 23.60 A ATOM 6552 OXT LEU A 199 7.807−1.566 38.669 1.00 23.55 A ATOM 6688 N1 GSH H 200 8.305 −2.844 24.9981.00 20.97 H ATOM 6689 CA1 GSH H 200 6.911 −3.081 25.371 1.00 20.94 HATOM 6690 C1 GSH H 200 6.240 −1.805 25.930 1.00 20.69 H ATOM 6691 O11GSH H 200 6.937 −0.824 26.213 1.00 20.48 H ATOM 6692 O12 GSH H 200 4.943−1.894 26.178 1.00 20.60 H ATOM 6693 CB1 GSH H 200 6.878 −4.158 26.4651.00 21.02 H ATOM 6694 CG1 GSH H 200 7.003 −5.588 25.927 1.00 21.34 HATOM 6695 CD1 GSH H 200 7.105 −6.535 27.153 1.00 21.26 H ATOM 6696 OE1GSH H 200 7.995 −7.376 27.180 1.00 21.54 H ATOM 6697 N2 GSH H 200 6.151−6.418 28.106 1.00 21.27 H ATOM 6698 CA2 GSH H 200 6.171 −7.317 29.2801.00 21.32 H ATOM 6699 C2 GSH H 200 5.234 −8.508 29.053 1.00 21.45 HATOM 6700 O2 GSH H 200 4.092 −8.371 28.603 1.00 21.33 H ATOM 6701 CB2GSH H 200 5.676 −6.608 30.562 1.00 21.16 H ATOM 6702 SG2 GSH H 200 6.895−5.457 31.266 1.00 20.43 H ATOM 6703 N3 GSH H 200 5.687 −9.697 29.5211.00 21.62 H ATOM 6704 CA3 GSH H 200 4.848 −10.902 29.598 1.00 21.77 HATOM 6705 C3 GSH H 200 5.235 −11.857 28.486 1.00 22.03 H ATOM 6706 O31GSH H 200 4.505 −12.857 28.339 1.00 22.01 H ATOM 6707 O32 GSH H 2006.217 −11.556 27.749 1.00 22.31 H ATOM 6708 C1 U46 X 201 10.418 −9.02932.023 1.00 34.62 X ATOM 6709 C2 U46 X 201 9.663 −10.080 32.823 1.0034.77 X ATOM 6710 C3 U46 X 201 9.043 −9.215 33.968 1.00 34.58 X ATOM6711 C4 U46 X 201 8.603 −7.944 33.186 1.00 34.52 X ATOM 6712 C5 U46 X201 9.105 −8.297 31.751 1.00 34.55 X ATOM 6713 O6 U46 X 201 8.305 −9.31831.150 1.00 34.69 X ATOM 6714 C7 U46 X 201 8.626 −10.560 31.780 1.0034.71 X ATOM 6715 C14 U46 X 201 9.215 −6.627 33.663 1.00 33.95 X ATOM6716 C16 U46 X 201 8.636 −5.646 34.388 1.00 33.42 X ATOM 6717 C18 U46 X201 9.270 −4.351 34.859 1.00 33.17 X ATOM 6718 C20 U46 X 201 9.952−3.549 33.738 1.00 33.13 X ATOM 6719 C21 U46 X 201 10.163 −2.068 34.1221.00 33.29 X ATOM 6720 C24 U46 X 201 10.959 −1.283 33.062 1.00 33.44 XATOM 6721 C27 U46 X 201 10.626 0.219 33.069 1.00 33.39 X ATOM 6722 C30U46 X 201 10.896 0.871 31.709 1.00 33.48 X ATOM 6723 O36 U46 X 20110.227 −4.658 35.841 1.00 33.24 X ATOM 6724 C39 U46 X 201 7.877 −9.90234.751 1.00 34.95 X ATOM 6725 C41 U46 X 201 8.032 −9.785 36.257 1.0035.34 X ATOM 6726 C44 U46 X 201 8.610 −10.654 37.130 1.00 35.62 X ATOM6727 C46 U46 X 201 9.261 −11.994 36.823 1.00 35.69 X ATOM 6728 C48 U46 X201 10.726 −12.086 37.288 1.00 35.70 X ATOM 6729 C51 U46 X 201 11.026−13.433 37.990 1.00 35.67 X ATOM 6730 C54 U46 X 201 12.522 −13.82037.936 1.00 35.71 X ATOM 6731 O57 U46 X 201 12.742 −14.998 38.563 1.0035.58 X ATOM 6732 O58 U46 X 201 13.394 −13.172 37.412 1.00 35.68 X ATOM6734 CA + 2 CA2 M 902 12.234 1.221 22.856 1.00 26.18 M ATOM 6797 OH2 WATS 66 8.810 −7.551 20.104 1.00 14.22 S ATOM 6798 OH2 WAT S 67 10.805−8.913 21.442 1.00 18.79 S ATOM 6799 OH2 WAT S 68 7.756 −6.308 22.3191.00 11.88 S ATOM 6800 OH2 WAT S 69 5.816 −8.813 20.585 1.00 16.62 SATOM 6801 OH2 WAT S 70 5.092 −6.137 21.429 1.00 8.34 S ATOM 6802 OH2 WATS 71 5.256 −11.109 19.213 1.00 14.67 S ATOM 6803 OH2 WAT S 72 3.023−5.015 22.562 1.00 5.39 S ATOM 6804 OH2 WAT S 73 0.826 −6.659 23.0581.00 10.24 S ATOM 6805 OH2 WAT S 74 2.776 −3.513 24.834 1.00 13.89 SATOM 6806 OH2 WAT S 75 11.519 −4.838 25.573 1.00 37.60 S ATOM 6807 OH2WAT S 76 8.072 −9.994 27.106 1.00 23.21 S ATOM 6808 OH2 WAT S 77 17.600−2.336 25.194 1.00 29.44 S ATOM 6955 OH2 WAT S 228 −2.665 −1.375 34.8721.00 12.13 S ATOM 6956 OH2 WAT S 229 0.635 −8.538 38.751 1.00 19.36 SATOM 6957 OH2 WAT S 230 9.165 −7.382 41.775 1.00 33.05 S ATOM 6958 OH2WAT S 231 1.469 2.057 40.259 1.00 10.55 S ATOM 6959 OH2 WAT S 232 2.424−0.150 41.673 1.00 7.92 S ATOM 6960 OH2 WAT S 233 4.681 1.576 43.7021.00 20.75 S ATOM 6961 OH2 WAT S 234 9.069 3.394 38.480 1.00 10.13 SATOM 6962 OH2 WAT S 235 8.873 1.530 36.291 1.00 19.33 S ATOM 6963 OH2WAT S 236 9.962 −0.719 37.350 1.00 9.21 S ATOM 6964 OH2 WAT S 237 6.5383.283 32.602 1.00 4.33 S ATOM 6966 OH2 WAT S 239 6.866 −5.224 41.8781.00 15.47 S ATOM 7098 OH2 WAT S 376 −2.658 −5.119 20.477 1.00 32.13 SATOM 7100 OH2 WAT S 378 9.041 5.776 21.830 1.00 29.33 S ATOM 7101 OH2WAT S 379 16.468 −6.279 25.400 1.00 37.77 S ATOM 7102 OH2 WAT S 38011.532 −7.763 23.742 1.00 26.56 S ATOM 7103 OH2 WAT S 381 20.121 −7.46424.596 1.00 31.37 S ATOM 7206 OH2 WAT S 487 −6.959 −2.973 28.857 1.0026.99 S ATOM 7220 OH2 WAT S 502 19.741 −12.637 30.102 1.00 30.06 S ATOM7228 OH2 WAT S 511 10.932 3.058 22.095 1.00 23.73 S ATOM 7252 OH2 WAT S537 14.068 2.624 22.159 1.00 17.19 S ATOM 7253 OH2 WAT S 538 10.354−0.297 22.259 1.00 23.05 S ATOM 7254 OH2 WAT S 539 14.359 0.199 23.8301.00 17.88 S ATOM 7255 OH2 WAT S 540 13.565 −1.416 21.690 1.00 21.98 SATOM 7256 OH2 WAT S 541 14.359 −2.488 23.994 1.00 24.68 S ATOM 7257 OH2WAT S 542 6.700 1.457 23.387 1.00 7.45 S ATOM 7260 OH2 WAT S 545 6.8104.437 20.115 1.00 9.33 S ATOM 7262 OH2 WAT S 548 7.372 2.188 29.676 1.0013.81 S ATOM 7263 OH2 WAT S 551 12.593 1.210 20.664 1.00 23.28 S ATOM7279 OH2 WAT S 568 9.152 −7.664 24.541 1.00 28.73 S ATOM 7330 OH2 WAT S621 −0.052 −8.417 43.049 1.00 41.72 S ATOM 7331 OH2 WAT S 622 4.610−6.488 42.101 1.00 39.75 S ATOM 7334 OH2 WAT S 625 −5.505 −11.363 37.2101.00 32.13 S ATOM 7365 OH2 WAT S 659 12.799 −12.693 21.817 1.00 29.74 SATOM 7419 OH2 WAT S 719 3.738 −8.441 39.590 1.00 44.76 S ATOM 7420 OH2WAT S 720 −3.644 −7.487 40.846 1.00 28.21 S ATOM 7421 OH2 WAT S 7219.250 0.354 24.552 1.00 31.35 S ATOM 7469 OH2 WAT S 779 13.344 −12.99324.338 1.00 33.74 S ATOM 7478 OH2 WAT S 797 9.999 −4.902 29.944 1.0042.20 S

TABLE 4 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with magnesium, glutathione and9,11-dideoxy-9α,11α- methanoepoxyprostaglandine F_(2α)(U46) ATOM 4966 NTYR A 8 52.373 40.696 69.223 1.00 5.08 A ATOM 4967 CA TYR A 8 50.98140.835 69.625 1.00 5.19 A ATOM 4968 CB TYR A 8 50.387 42.136 69.066 1.005.85 A ATOM 4969 CG TYR A 8 49.055 42.515 69.678 1.00 5.32 A ATOM 4970CD1 TYR A 8 48.943 42.758 71.047 1.00 5.34 A ATOM 4971 CE1 TYR A 847.727 43.124 71.619 1.00 5.53 A ATOM 4972 CD2 TYR A 8 47.908 42.64668.889 1.00 5.77 A ATOM 4973 CE2 TYR A 8 46.685 43.014 69.451 1.00 5.46A ATOM 4974 CZ TYR A 8 46.604 43.251 70.815 1.00 5.16 A ATOM 4975 OH TYRA 8 45.399 43.630 71.365 1.00 5.90 A ATOM 4976 C TYR A 8 50.221 39.64369.062 1.00 5.81 A ATOM 4977 O TYR A 8 50.803 38.783 68.405 1.00 6.16 AATOM 4978 N PHE A 9 48.928 39.581 69.347 1.00 6.65 A ATOM 4979 CA PHE A9 48.090 38.518 68.812 1.00 7.22 A ATOM 4980 CB PHE A 9 46.752 38.46169.556 1.00 10.27 A ATOM 4981 CG PHE A 9 46.868 38.040 70.993 1.00 10.70A ATOM 4982 CD1 PHE A 9 46.584 38.935 72.021 1.00 13.85 A ATOM 4983 CD2PHE A 9 47.254 36.744 71.320 1.00 12.21 A ATOM 4984 CE1 PHE A 9 46.68338.540 73.355 1.00 15.04 A ATOM 4985 CE2 PHE A 9 47.356 36.343 72.6501.00 13.46 A ATOM 4986 CZ PHE A 9 47.070 37.242 73.668 1.00 14.40 A ATOM4987 C PHE A 9 47.811 38.860 67.350 1.00 6.45 A ATOM 4988 O PHE A 948.173 39.943 66.873 1.00 6.51 A ATOM 4989 N ASN A 10 47.178 37.93866.632 1.00 7.20 A ATOM 4990 CA ASN A 10 46.822 38.209 65.248 1.00 7.50A ATOM 4991 CB ASN A 10 46.676 36.915 64.445 1.00 8.81 A ATOM 4992 CGASN A 10 46.265 37.172 63.010 1.00 10.65 A ATOM 4993 OD1 ASN A 10 46.62838.191 62.423 1.00 9.77 A ATOM 4994 ND2 ASN A 10 45.515 36.240 62.4301.00 12.72 A ATOM 4995 C ASN A 10 45.489 38.952 65.305 1.00 7.31 A ATOM4996 O ASN A 10 44.425 38.386 65.058 1.00 7.42 A ATOM 4997 N MET A 1145.573 40.228 65.668 1.00 6.93 A ATOM 4998 CA MET A 11 44.424 41.12065.791 1.00 6.61 A ATOM 4999 CB MET A 11 43.816 41.082 67.202 1.00 9.76A ATOM 5000 CG MET A 11 43.251 39.768 67.703 1.00 12.58 A ATOM 5001 SDMET A 11 42.429 40.034 69.312 1.00 16.46 A ATOM 5002 CE MET A 11 43.82240.416 70.355 1.00 18.60 A ATOM 5003 C MET A 11 44.958 42.529 65.6121.00 4.89 A ATOM 5004 O MET A 11 46.165 42.765 65.730 1.00 5.10 A ATOM5005 N ARG A 12 44.065 43.471 65.333 1.00 4.88 A ATOM 5006 CA ARG A 1244.481 44.863 65.248 1.00 4.58 A ATOM 5007 CB ARG A 12 43.377 45.72264.630 1.00 4.90 A ATOM 5008 CG ARG A 12 43.101 45.396 63.166 1.00 4.93A ATOM 5009 CD ARG A 12 42.125 46.404 62.550 1.00 5.92 A ATOM 5010 NEARG A 12 40.874 46.486 63.301 1.00 5.59 A ATOM 5011 CZ ARG A 12 39.92545.558 63.273 1.00 6.68 A ATOM 5012 NH1 ARG A 12 40.073 44.477 62.5191.00 6.84 A ATOM 5013 NH2 ARG A 12 38.841 45.699 64.025 1.00 7.34 A ATOM5014 C ARG A 12 44.716 45.251 66.711 1.00 4.87 A ATOM 5015 O ARG A 1245.835 45.568 67.112 1.00 5.24 A ATOM 5016 N GLY A 13 43.647 45.19367.500 1.00 5.06 A ATOM 5017 CA GLY A 13 43.722 45.495 68.916 1.00 4.83A ATOM 5018 C GLY A 13 44.620 46.641 69.327 1.00 4.65 A ATOM 5019 O GLYA 13 44.611 47.717 68.718 1.00 5.04 A ATOM 5020 N ARG A 14 45.404 46.39770.373 1.00 4.18 A ATOM 5021 CA ARG A 14 46.305 47.398 70.929 1.00 5.36A ATOM 5022 CB ARG A 14 46.573 47.085 72.401 1.00 5.09 A ATOM 5023 CGARG A 14 45.315 47.228 73.252 1.00 5.96 A ATOM 5024 CD ARG A 14 45.59446.965 74.727 1.00 8.03 A ATOM 5025 NE ARG A 14 44.524 47.502 75.5701.00 10.77 A ATOM 5026 CZ ARG A 14 43.670 46.772 76.281 1.00 12.04 AATOM 5027 NH1 ARG A 14 43.742 45.449 76.268 1.00 13.88 A ATOM 5028 NH2ARG A 14 42.740 47.372 77.011 1.00 15.99 A ATOM 5029 C ARG A 14 47.61847.571 70.188 1.00 4.92 A ATOM 5030 O ARG A 14 48.394 48.465 70.509 1.006.47 A ATOM 5031 N ALA A 15 47.878 46.728 69.199 1.00 4.71 A ATOM 5032CA ALA A 15 49.111 46.864 68.439 1.00 4.73 A ATOM 5033 CB ALA A 1549.617 45.491 68.020 1.00 7.01 A ATOM 5034 C ALA A 15 48.907 47.72967.203 1.00 4.72 A ATOM 5035 O ALA A 15 49.867 48.277 66.661 1.00 4.50 AATOM 5036 N GLU A 16 47.656 47.882 66.775 1.00 4.21 A ATOM 5037 CA GLU A16 47.386 48.606 65.542 1.00 4.17 A ATOM 5038 CB GLU A 16 45.888 48.55565.220 1.00 4.19 A ATOM 5039 CG GLU A 16 45.564 48.801 63.741 1.00 5.10A ATOM 5040 CD GLU A 16 46.069 47.700 62.804 1.00 5.24 A ATOM 5041 OE1GLU A 16 46.619 46.682 63.283 1.00 5.72 A ATOM 5042 OE2 GLU A 16 45.90747.864 61.575 1.00 5.89 A ATOM 5043 C GLU A 16 47.904 50.034 65.463 1.004.67 A ATOM 5044 O GLU A 16 48.364 50.459 64.404 1.00 4.75 A ATOM 5045 NILE A 17 47.859 50.776 66.566 1.00 4.26 A ATOM 5046 CA ILE A 17 48.35152.146 66.529 1.00 4.04 A ATOM 5047 CB ILE A 17 48.092 52.876 67.8891.00 5.08 A ATOM 5048 CG2 ILE A 17 48.797 52.165 69.029 1.00 5.12 A ATOM5049 CG1 ILE A 17 48.539 54.337 67.794 1.00 4.72 A ATOM 5050 CD1 ILE A17 47.815 55.138 66.720 1.00 6.77 A ATOM 5051 C ILE A 17 49.841 52.15066.158 1.00 4.37 A ATOM 5052 O ILE A 17 50.301 53.003 65.394 1.00 5.08 AATOM 5242 N TRP A 39 50.877 31.481 73.859 1.00 14.53 A ATOM 5243 CA TRPA 39 50.756 32.520 74.879 1.00 13.46 A ATOM 5244 CB TRP A 39 49.28232.747 75.231 1.00 13.58 A ATOM 5245 CG TRP A 39 49.060 33.765 76.3211.00 12.94 A ATOM 5246 CD2 TRP A 39 49.582 35.102 76.384 1.00 12.06 AATOM 5247 CE2 TRP A 39 49.128 35.671 77.593 1.00 12.15 A ATOM 5248 CE3TRP A 39 50.392 35.874 75.537 1.00 10.40 A ATOM 5249 CD1 TRP A 39 48.32833.591 77.460 1.00 13.75 A ATOM 5250 NE1 TRP A 39 48.365 34.728 78.2301.00 13.97 A ATOM 5251 CZ2 TRP A 39 49.454 36.974 77.981 1.00 11.46 AATOM 5252 CZ3 TRP A 39 50.717 37.176 75.926 1.00 10.56 A ATOM 5253 CH2TRP A 39 50.247 37.709 77.137 1.00 10.60 A ATOM 5254 C TRP A 39 51.56432.262 76.156 1.00 14.42 A ATOM 5255 O TRP A 39 52.316 33.127 76.5921.00 13.42 A ATOM 5256 N PRO A 40 51.424 31.076 76.774 1.00 13.83 A ATOM5257 CD PRO A 40 50.509 29.950 76.512 1.00 15.37 A ATOM 5258 CA PRO A 4052.202 30.843 77.995 1.00 13.84 A ATOM 5259 CB PRO A 40 51.885 29.38878.329 1.00 14.82 A ATOM 5260 CG PRO A 40 50.467 29.254 77.861 1.0015.27 A ATOM 5261 C PRO A 40 53.697 31.089 77.809 1.00 14.02 A ATOM 5262O PRO A 40 54.342 31.712 78.656 1.00 14.68 A ATOM 5263 N GLU A 41 54.24530.606 76.700 1.00 14.37 A ATOM 5264 CA GLU A 41 55.664 30.784 76.4221.00 15.32 A ATOM 5265 CB GLU A 41 56.079 29.953 75.205 1.00 18.64 AATOM 5266 CG GLU A 41 54.940 29.199 74.548 1.00 25.28 A ATOM 5267 CD GLUA 41 55.423 28.170 73.548 1.00 27.49 A ATOM 5268 OE1 GLU A 41 56.61628.201 73.183 1.00 29.60 A ATOM 5269 OE2 GLU A 41 54.608 27.334 73.1161.00 30.19 A ATOM 5270 C GLU A 41 56.005 32.253 76.188 1.00 13.50 A ATOM5271 O GLU A 41 56.988 32.761 76.723 1.00 15.87 A ATOM 5272 N ILE A 4255.190 32.931 75.388 1.00 12.31 A ATOM 5273 CA ILE A 42 55.413 34.34275.095 1.00 12.42 A ATOM 5274 CB ILE A 42 54.407 34.852 74.031 1.0012.64 A ATOM 5275 CG2 ILE A 42 54.485 36.374 73.916 1.00 12.49 A ATOM5276 CG1 ILE A 42 54.697 34.197 72.677 1.00 14.88 A ATOM 5277 CD1 ILE A42 56.018 34.607 72.054 1.00 16.40 A ATOM 5278 C ILE A 42 55.276 35.19676.358 1.00 10.62 A ATOM 5279 O ILE A 42 56.111 36.063 76.625 1.00 11.25A ATOM 5280 N LYS A 43 54.228 34.941 77.131 1.00 11.00 A ATOM 5281 CALYS A 43 53.969 35.697 78.351 1.00 10.64 A ATOM 5282 CB LYS A 43 52.72235.144 79.052 1.00 9.83 A ATOM 5283 CG LYS A 43 52.292 35.936 80.2791.00 10.83 A ATOM 5284 CD LYS A 43 51.053 35.326 80.910 1.00 12.63 AATOM 5285 CE LYS A 43 50.652 36.051 82.183 1.00 14.51 A ATOM 5286 NZ LYSA 43 49.477 35.397 82.820 1.00 14.93 A ATOM 5287 C LYS A 43 55.14335.703 79.323 1.00 12.13 A ATOM 5288 O LYS A 43 55.384 36.699 80.0051.00 12.18 A ATOM 5328 N GLY A 49 53.610 40.833 81.753 1.00 7.16 A ATOM5329 CA GLY A 49 52.668 39.832 81.287 1.00 8.61 A ATOM 5330 C GLY A 4951.654 40.290 80.260 1.00 6.93 A ATOM 5331 O GLY A 49 50.653 39.60880.038 1.00 7.98 A ATOM 5332 N LYS A 50 51.907 41.429 79.619 1.00 6.55 AATOM 5333 CA LYS A 50 50.976 41.949 78.625 1.00 6.43 A ATOM 5334 CB LYSA 50 50.305 43.240 79.120 1.00 7.04 A ATOM 5335 CG LYS A 50 49.74943.196 80.530 1.00 9.59 A ATOM 5336 CD LYS A 50 48.616 42.198 80.6721.00 11.11 A ATOM 5337 CE LYS A 50 48.089 42.190 82.097 1.00 15.13 AATOM 5338 NZ LYS A 50 49.205 42.086 83.079 1.00 17.69 A ATOM 5339 C LYSA 50 51.641 42.272 77.300 1.00 5.28 A ATOM 5340 O LYS A 50 52.846 42.53877.232 1.00 5.40 A ATOM 5341 N ILE A 51 50.837 42.241 76.247 1.00 4.98 AATOM 5342 CA ILE A 51 51.300 42.612 74.923 1.00 5.31 A ATOM 5343 CB ILEA 51 51.297 41.414 73.929 1.00 6.08 A ATOM 5344 CG2 ILE A 51 52.57740.606 74.121 1.00 7.61 A ATOM 5345 CG1 ILE A 51 50.044 40.552 74.1041.00 7.83 A ATOM 5346 CD1 ILE A 51 49.971 39.380 73.132 1.00 11.35 AATOM 5347 C ILE A 51 50.350 43.716 74.449 1.00 4.83 A ATOM 5348 O ILE A51 49.228 43.847 74.929 1.00 5.85 A ATOM 5349 N PRO A 52 50.778 44.51573.461 1.00 4.61 A ATOM 5350 CD PRO A 52 50.013 45.710 73.057 1.00 4.91A ATOM 5351 CA PRO A 52 52.047 44.434 72.746 1.00 4.74 A ATOM 5352 CBPRO A 52 51.803 45.352 71.556 1.00 5.22 A ATOM 5353 CG PRO A 52 51.00846.472 72.190 1.00 6.07 A ATOM 5354 C PRO A 52 53.327 44.841 73.456 1.005.16 A ATOM 5355 O PRO A 52 53.326 45.548 74.469 1.00 4.84 A ATOM 5356 NILE A 53 54.423 44.329 72.909 1.00 4.77 A ATOM 5357 CA ILE A 53 55.74744.742 73.323 1.00 4.63 A ATOM 5358 CB ILE A 53 56.576 43.680 74.1161.00 5.58 A ATOM 5359 CG2 ILE A 53 55.986 43.498 75.498 1.00 6.57 A ATOM5360 CG1 ILE A 53 56.711 42.376 73.332 1.00 6.10 A ATOM 5361 CD1 ILE A53 57.853 41.501 73.831 1.00 8.86 A ATOM 5362 C ILE A 53 56.439 45.02471.998 1.00 4.92 A ATOM 5363 O ILE A 53 56.056 44.484 70.951 1.00 4.78 AATOM 5423 N HIS A 62 57.230 48.257 76.387 1.00 5.48 A ATOM 5424 CA HIS A62 55.869 47.762 76.529 1.00 5.13 A ATOM 5425 CB HIS A 62 55.742 46.83277.744 1.00 5.58 A ATOM 5426 CG HIS A 62 55.930 47.514 79.060 1.00 4.58A ATOM 5427 CD2 HIS A 62 57.037 48.000 79.664 1.00 5.33 A ATOM 5428 ND1HIS A 62 54.877 47.778 79.911 1.00 5.59 A ATOM 5429 CE1 HIS A 62 55.33348.400 80.982 1.00 5.03 A ATOM 5430 NE2 HIS A 62 56.639 48.549 80.8601.00 6.03 A ATOM 5431 C HIS A 62 54.925 48.962 76.626 1.00 4.66 A ATOM5432 O HIS A 62 55.386 50.105 76.654 1.00 5.51 A ATOM 5433 N GLN A 6353.619 48.684 76.647 1.00 4.29 A ATOM 5434 CA GLN A 63 52.542 49.68476.704 1.00 4.47 A ATOM 5435 CB GLN A 63 52.799 50.722 77.803 1.00 5.14A ATOM 5436 CG GLN A 63 52.408 50.230 79.196 1.00 5.62 A ATOM 5437 CDGLN A 63 50.906 50.052 79.366 1.00 5.35 A ATOM 5438 OE1 GLN A 63 50.11250.483 78.523 1.00 4.91 A ATOM 5439 NE2 GLN A 63 50.508 49.434 80.4741.00 5.54 A ATOM 5440 C GLN A 63 52.378 50.337 75.335 1.00 4.53 A ATOM5441 O GLN A 63 53.197 51.150 74.908 1.00 4.75 A ATOM 5442 N SER A 6451.298 49.970 74.652 1.00 4.47 A ATOM 5443 CA SER A 64 51.049 50.44673.299 1.00 5.16 A ATOM 5444 CB SER A 64 49.693 49.935 72.796 1.00 4.88A ATOM 5445 OG SER A 64 48.605 50.551 73.460 1.00 5.68 A ATOM 5446 C SERA 64 51.149 51.942 73.054 1.00 4.97 A ATOM 5447 O SER A 64 51.742 52.36672.062 1.00 5.10 A ATOM 5448 N LEU A 65 50.583 52.749 73.943 1.00 4.29 AATOM 5449 CA LEU A 65 50.616 54.189 73.744 1.00 4.24 A ATOM 5450 CB LEUA 65 49.468 54.843 74.514 1.00 5.94 A ATOM 5451 CG LEU A 65 48.11054.218 74.171 1.00 6.96 A ATOM 5452 CD1 LEU A 65 47.017 54.953 74.9371.00 9.08 A ATOM 5453 CD2 LEU A 65 47.857 54.274 72.666 1.00 8.54 A ATOM5454 C LEU A 65 51.962 54.802 74.114 1.00 4.91 A ATOM 5455 O LEU A 6552.360 55.817 73.544 1.00 5.28 A ATOM 5662 N ASP A 93 44.344 59.21075.556 1.00 4.56 A ATOM 5663 CA ASP A 93 43.975 58.590 76.829 1.00 4.81A ATOM 5664 CB ASP A 93 44.674 59.281 78.008 1.00 5.82 A ATOM 5665 CGASP A 93 46.052 58.688 78.299 1.00 6.27 A ATOM 5666 OD1 ASP A 93 46.65459.050 79.336 1.00 8.17 A ATOM 5667 OD2 ASP A 93 46.534 57.858 77.4971.00 6.94 A ATOM 5668 C ASP A 93 42.455 58.581 77.031 1.00 4.64 A ATOM5669 O ASP A 93 41.914 57.667 77.647 1.00 5.45 A ATOM 5670 N THR A 9441.760 59.589 76.513 1.00 4.84 A ATOM 5671 CA THR A 94 40.307 59.61676.642 1.00 5.76 A ATOM 5672 CB THR A 94 39.745 60.972 76.166 1.00 6.34A ATOM 5673 OG1 THR A 94 40.156 61.992 77.086 1.00 7.42 A ATOM 5674 CG2THR A 94 38.223 60.943 76.110 1.00 8.19 A ATOM 5675 C THR A 94 39.71858.460 75.825 1.00 6.13 A ATOM 5676 O THR A 94 38.803 57.764 76.276 1.006.09 A ATOM 5677 N LEU A 95 40.253 58.247 74.628 1.00 4.62 A ATOM 5678CA LEU A 95 39.788 57.153 73.785 1.00 5.06 A ATOM 5679 CB LEU A 9540.426 57.233 72.400 1.00 5.92 A ATOM 5680 CG LEU A 95 39.966 58.39571.519 1.00 6.51 A ATOM 5681 CD1 LEU A 95 40.809 58.448 70.253 1.00 7.81A ATOM 5682 CD2 LEU A 95 38.495 58.215 71.174 1.00 8.77 A ATOM 5683 CLEU A 95 40.143 55.819 74.423 1.00 4.85 A ATOM 5684 O LEU A 95 39.32154.907 74.480 1.00 5.32 A ATOM 5685 N ASP A 96 41.373 55.711 74.912 1.005.08 A ATOM 5686 CA ASP A 96 41.830 54.472 75.524 1.00 4.86 A ATOM 5687CB ASP A 96 43.328 54.556 75.817 1.00 5.00 A ATOM 5688 CG ASP A 9643.975 53.191 75.916 1.00 6.28 A ATOM 5689 OD1 ASP A 96 43.865 52.41574.945 1.00 7.24 A ATOM 5690 OD2 ASP A 96 44.593 52.896 76.958 1.00 8.87A ATOM 5691 C ASP A 96 41.056 54.146 76.797 1.00 5.03 A ATOM 5692 O ASPA 96 40.784 52.978 77.082 1.00 5.59 A ATOM 5693 N ASP A 97 40.702 55.17377.564 1.00 5.23 A ATOM 5694 CA ASP A 97 39.926 54.974 78.784 1.00 5.46A ATOM 5695 CB ASP A 97 39.585 56.317 79.436 1.00 6.58 A ATOM 5696 CGASP A 97 40.721 56.890 80.261 1.00 6.62 A ATOM 5697 OD1 ASP A 97 40.59758.061 80.677 1.00 7.17 A ATOM 5698 OD2 ASP A 97 41.721 56.185 80.5041.00 7.79 A ATOM 5699 C ASP A 97 38.621 54.269 78.426 1.00 6.00 A ATOM5700 O ASP A 97 38.207 53.322 79.100 1.00 6.84 A ATOM 5701 N PHE A 9837.969 54.732 77.364 1.00 5.70 A ATOM 5702 CA PHE A 98 36.712 54.12276.964 1.00 5.97 A ATOM 5703 CB PHE A 98 36.013 54.962 75.898 1.00 6.49A ATOM 5704 CG PHE A 98 34.603 54.532 75.635 1.00 7.36 A ATOM 5705 CD1PHE A 98 33.662 54.547 76.659 1.00 9.72 A ATOM 5706 CD2 PHE A 98 34.21754.088 74.379 1.00 7.45 A ATOM 5707 CE1 PHE A 98 32.354 54.123 76.4341.00 10.12 A ATOM 5708 CE2 PHE A 98 32.911 53.662 74.140 1.00 9.08 AATOM 5709 CZ PHE A 98 31.979 53.680 75.172 1.00 9.33 A ATOM 5710 C PHE A98 36.906 52.698 76.452 1.00 6.08 A ATOM 5711 O PHE A 98 36.168 51.78976.839 1.00 6.41 A ATOM 5712 N MET A 99 37.896 52.490 75.589 1.00 6.17 AATOM 5713 CA MET A 99 38.146 51.152 75.062 1.00 5.91 A ATOM 5714 CB META 99 39.330 51.155 74.091 1.00 7.58 A ATOM 5715 CG MET A 99 39.15952.043 72.860 1.00 7.35 A ATOM 5716 SD MET A 99 37.673 51.709 71.8861.00 7.56 A ATOM 5717 CE MET A 99 38.136 50.177 71.036 1.00 9.56 A ATOM5718 C MET A 99 38.439 50.178 76.198 1.00 6.10 A ATOM 5719 O MET A 9938.060 49.005 76.139 1.00 7.35 A ATOM 5720 N SER A 100 39.108 50.67177.236 1.00 6.09 A ATOM 5721 CA SER A 100 39.465 49.839 78.382 1.00 8.79A ATOM 5722 CB SER A 100 40.533 50.546 79.220 1.00 9.54 A ATOM 5723 OGSER A 100 41.722 50.717 78.466 1.00 15.41 A ATOM 5724 C SER A 100 38.27949.449 79.266 1.00 9.77 A ATOM 5725 O SER A 100 38.415 48.591 80.1421.00 12.78 A ATOM 5726 N CYS A 101 37.123 50.067 79.033 1.00 9.75 A ATOM5727 CA CYS A 101 35.920 49.764 79.808 1.00 11.59 A ATOM 5728 CB CYS A101 34.892 50.892 79.680 1.00 12.49 A ATOM 5729 SG CYS A 101 35.26352.370 80.617 1.00 15.69 A ATOM 5730 C CYS A 101 35.260 48.469 79.3511.00 10.47 A ATOM 5731 O CYS A 101 34.497 47.857 80.100 1.00 12.82 AATOM 5732 N PHE A 102 35.542 48.063 78.119 1.00 10.24 A ATOM 5733 CA PHEA 102 34.941 46.855 77.571 1.00 10.36 A ATOM 5734 CB PHE A 102 35.00946.877 76.045 1.00 10.28 A ATOM 5735 CG PHE A 102 34.151 47.936 75.4201.00 8.84 A ATOM 5736 CD1 PHE A 102 34.567 49.263 75.386 1.00 9.33 AATOM 5737 CD2 PHE A 102 32.910 47.609 74.884 1.00 9.36 A ATOM 5738 CE1PHE A 102 33.756 50.251 74.829 1.00 8.74 A ATOM 5739 CE2 PHE A 10232.092 48.586 74.325 1.00 9.38 A ATOM 5740 CZ PHE A 102 32.516 49.91174.297 1.00 7.96 A ATOM 5741 C PHE A 102 35.581 45.577 78.097 1.00 11.75A ATOM 5742 O PHE A 102 36.801 45.487 78.213 1.00 12.38 A ATOM 5743 NPRO A 103 34.755 44.566 78.420 1.00 12.10 A ATOM 5744 CD PRO A 10333.282 44.633 78.463 1.00 12.55 A ATOM 5745 CA PRO A 103 35.232 43.27878.937 1.00 13.72 A ATOM 5746 CB PRO A 103 34.005 42.730 79.650 1.0014.58 A ATOM 5747 CG PRO A 103 32.898 43.194 78.758 1.00 13.49 A ATOM5748 C PRO A 103 35.709 42.361 77.815 1.00 14.61 A ATOM 5749 O PRO A 10335.101 41.325 77.544 1.00 15.36 A ATOM 5750 N TRP A 104 36.804 42.74477.171 1.00 14.45 A ATOM 5751 CA TRP A 104 37.352 41.968 76.068 1.0015.73 A ATOM 5752 CB TRP A 104 38.617 42.634 75.529 1.00 15.71 A ATOM5753 CG TRP A 104 38.438 44.071 75.158 1.00 13.26 A ATOM 5754 CD2 TRP A104 37.817 44.572 73.972 1.00 13.03 A ATOM 5755 CE2 TRP A 104 37.82545.981 74.063 1.00 11.27 A ATOM 5756 CE3 TRP A 104 37.242 43.965 72.8481.00 12.96 A ATOM 5757 CD1 TRP A 104 38.797 45.163 75.895 1.00 12.87 AATOM 5758 NE1 TRP A 104 38.433 46.315 75.242 1.00 11.57 A ATOM 5759 CZ2TRP A 104 37.288 46.796 73.060 1.00 13.14 A ATOM 5760 CZ3 TRP A 10436.707 44.776 71.853 1.00 13.80 A ATOM 5761 CH2 TRP A 104 36.731 46.17671.970 1.00 14.33 A ATOM 5762 C TRP A 104 37.670 40.516 76.424 1.0017.38 A ATOM 5763 O TRP A 104 37.534 39.628 75.591 1.00 18.27 A ATOM5764 N ALA A 105 38.088 40.265 77.658 1.00 18.99 A ATOM 5765 CA ALA A105 38.443 38.907 78.053 1.00 21.60 A ATOM 5766 CB ALA A 105 39.67038.942 78.956 1.00 21.34 A ATOM 5767 C ALA A 105 37.330 38.111 78.7261.00 23.19 A ATOM 5768 O ALA A 105 37.545 36.968 79.130 1.00 23.27 AATOM 5769 N GLU A 106 36.144 38.700 78.843 1.00 24.01 A ATOM 5770 CA GLUA 106 35.028 38.009 79.480 1.00 25.35 A ATOM 5771 CB GLU A 106 33.77338.884 79.457 1.00 25.81 A ATOM 5772 CG GLU A 106 32.545 38.207 80.0531.00 26.97 A ATOM 5773 CD GLU A 106 32.799 37.651 81.443 1.00 27.81 AATOM 5774 OE1 GLU A 106 33.119 38.441 82.356 1.00 28.08 A ATOM 5775 OE2GLU A 106 32.681 36.419 81.620 1.00 28.82 A ATOM 5776 C GLU A 106 34.73536.666 78.819 1.00 25.88 A ATOM 5777 O GLU A 106 34.530 36.582 77.6091.00 25.18 A ATOM 5778 N LYS A 107 34.713 35.618 79.637 1.00 27.20 AATOM 5779 CA LYS A 107 34.462 34.255 79.179 1.00 28.80 A ATOM 5780 CBLYS A 107 34.794 33.252 80.292 1.00 29.93 A ATOM 5781 CG LYS A 10736.017 33.600 81.132 1.00 31.92 A ATOM 5782 CD LYS A 107 35.769 34.84081.986 1.00 33.29 A ATOM 5783 CE LYS A 107 36.998 35.235 82.776 1.0035.16 A ATOM 5784 NZ LYS A 107 36.888 36.631 83.286 1.00 36.27 A ATOM5785 C LYS A 107 33.000 34.085 78.779 1.00 28.48 A ATOM 5786 O LYS A 10732.693 33.623 77.681 1.00 29.44 A ATOM 5787 N LYS A 108 32.107 34.45679.690 1.00 28.29 A ATOM 5788 CA LYS A 108 30.671 34.350 79.462 1.0028.16 A ATOM 5789 CB LYS A 108 29.920 34.648 80.761 1.00 29.14 A ATOM5790 CG LYS A 108 30.297 33.723 81.911 1.00 30.38 A ATOM 5791 CD LYS A108 29.548 34.069 83.188 1.00 32.02 A ATOM 5792 CE LYS A 108 29.94635.439 83.720 1.00 33.28 A ATOM 5793 NZ LYS A 108 31.394 35.501 84.0631.00 34.77 A ATOM 5794 C LYS A 108 30.227 35.311 78.364 1.00 27.82 AATOM 5795 O LYS A 108 30.147 36.521 78.576 1.00 26.75 A ATOM 5796 N GLNA 109 29.932 34.759 77.191 1.00 27.48 A ATOM 5797 CA GLN A 109 29.51035.559 76.046 1.00 27.67 A ATOM 5798 CB GLN A 109 29.326 34.662 74.8201.00 29.61 A ATOM 5799 CG GLN A 109 30.615 34.010 74.345 1.00 32.22 AATOM 5800 CD GLN A 109 31.706 35.024 74.043 1.00 33.48 A ATOM 5801 OE1GLN A 109 31.559 35.869 73.161 1.00 35.21 A ATOM 5802 NE2 GLN A 10932.808 34.943 74.779 1.00 33.63 A ATOM 5803 C GLN A 109 28.238 36.36276.290 1.00 26.71 A ATOM 5804 O GLN A 109 28.121 37.497 75.833 1.0025.25 A ATOM 5805 N ASP A 110 27.284 35.774 77.004 1.00 26.14 A ATOM5806 CA ASP A 110 26.030 36.459 77.293 1.00 25.81 A ATOM 5807 CB ASP A110 25.071 35.516 78.031 1.00 28.34 A ATOM 5808 CG ASP A 110 25.70134.879 79.254 1.00 30.43 A ATOM 5809 OD1 ASP A 110 25.955 35.597 80.2421.00 31.82 A ATOM 5810 OD2 ASP A 110 25.945 33.654 79.226 1.00 33.72 AATOM 5811 C ASP A 110 26.275 37.722 78.115 1.00 24.06 A ATOM 5812 O ASPA 110 25.718 38.781 77.823 1.00 23.68 A ATOM 5813 N VAL A 111 27.11737.610 79.138 1.00 22.43 A ATOM 5814 CA VAL A 111 27.433 38.748 79.9941.00 20.34 A ATOM 5815 CB VAL A 111 28.257 38.311 81.226 1.00 21.27 AATOM 5816 CG1 VAL A 111 28.620 39.523 82.070 1.00 22.02 A ATOM 5817 CG2VAL A 111 27.464 37.313 82.053 1.00 22.25 A ATOM 5818 C VAL A 111 28.24039.778 79.215 1.00 18.84 A ATOM 5819 O VAL A 111 28.005 40.980 79.3091.00 17.77 A ATOM 5820 N LYS A 112 29.195 39.292 78.442 1.00 17.36 AATOM 5821 CA LYS A 112 30.048 40.154 77.650 1.00 16.73 A ATOM 5822 CBLYS A 112 31.037 39.287 76.919 1.00 17.64 A ATOM 5823 CG LYS A 11232.075 40.014 76.182 1.00 18.95 A ATOM 5824 CD LYS A 112 32.954 38.94275.717 1.00 21.64 A ATOM 5825 CE LYS A 112 34.038 39.471 74.948 1.0022.51 A ATOM 5826 NZ LYS A 112 34.561 38.318 74.176 1.00 25.51 A ATOM5827 C LYS A 112 29.242 40.977 76.656 1.00 15.52 A ATOM 5828 O LYS A 11229.410 42.192 76.550 1.00 13.43 A ATOM 5829 N GLU A 113 28.366 40.29875.925 1.00 14.92 A ATOM 5830 CA GLU A 113 27.520 40.947 74.938 1.0015.67 A ATOM 5831 CB GLU A 113 26.626 39.904 74.271 1.00 18.01 A ATOM5832 CG GLU A 113 25.680 40.492 73.263 1.00 23.31 A ATOM 5833 CD GLU A113 24.799 39.452 72.598 1.00 25.74 A ATOM 5834 OE1 GLU A 113 25.33838.456 72.073 1.00 27.13 A ATOM 5835 OE2 GLU A 113 23.565 39.642 72.5871.00 28.97 A ATOM 5836 C GLU A 113 26.659 42.036 75.575 1.00 14.49 AATOM 5837 O GLU A 113 26.556 43.148 75.053 1.00 13.30 A ATOM 5838 N GLNA 114 26.046 41.709 76.708 1.00 14.04 A ATOM 5839 CA GLN A 114 25.19642.657 77.418 1.00 14.13 A ATOM 5840 CB GLN A 114 24.622 42.011 78.6851.00 15.69 A ATOM 5841 CG GLN A 114 23.799 42.961 79.545 1.00 18.28 AATOM 5842 CD GLN A 114 22.512 43.407 78.874 1.00 19.74 A ATOM 5843 OE1GLN A 114 21.856 44.344 79.330 1.00 23.56 A ATOM 5844 NE2 GLN A 11422.140 42.733 77.792 1.00 21.05 A ATOM 5845 C GLN A 114 25.966 43.92077.793 1.00 13.10 A ATOM 5846 O GLN A 114 25.486 45.033 77.583 1.0012.07 A ATOM 5847 N MET A 115 27.161 43.744 78.347 1.00 12.86 A ATOM5848 CA MET A 115 27.986 44.876 78.750 1.00 11.47 A ATOM 5849 CB MET A115 29.219 44.375 79.516 1.00 14.17 A ATOM 5850 CG MET A 115 30.29545.433 79.785 1.00 19.50 A ATOM 5851 SD MET A 115 31.315 45.040 81.2531.00 26.29 A ATOM 5852 CE MET A 115 31.200 46.546 82.323 1.00 25.88 AATOM 5853 C MET A 115 28.398 45.721 77.546 1.00 10.85 A ATOM 5854 O META 115 28.364 46.951 77.602 1.00 10.44 A ATOM 5855 N PHE A 116 28.78645.063 76.458 1.00 10.25 A ATOM 5856 CA PHE A 116 29.172 45.783 75.2491.00 9.42 A ATOM 5857 CB PHE A 116 29.552 44.810 74.126 1.00 9.27 A ATOM5858 CG PHE A 116 31.026 44.519 74.038 1.00 11.09 A ATOM 5859 CD1 PHE A116 31.687 43.865 75.070 1.00 10.32 A ATOM 5860 CD2 PHE A 116 31.74944.897 72.912 1.00 12.11 A ATOM 5861 CE1 PHE A 116 33.053 43.589 74.9851.00 12.71 A ATOM 5862 CE2 PHE A 116 33.113 44.629 72.814 1.00 11.83 AATOM 5863 CZ PHE A 116 33.766 43.972 73.853 1.00 11.75 A ATOM 5864 C PHEA 116 28.013 46.652 74.772 1.00 7.94 A ATOM 5865 O PHE A 116 28.19347.826 74.460 1.00 8.19 A ATOM 6152 N TYR A 152 44.548 57.094 66.1661.00 5.28 A ATOM 6153 CA TYR A 152 43.884 56.348 67.225 1.00 4.93 A ATOM6154 CB TYR A 152 44.409 56.744 68.612 1.00 5.14 A ATOM 6155 CG TYR A152 44.300 55.605 69.611 1.00 5.38 A ATOM 6156 CD1 TYR A 152 44.72654.319 69.273 1.00 6.68 A ATOM 6157 CE1 TYR A 152 44.646 53.268 70.1771.00 6.58 A ATOM 6158 CD2 TYR A 152 43.784 55.806 70.888 1.00 4.95 AATOM 6159 CE2 TYR A 152 43.702 54.755 71.804 1.00 4.84 A ATOM 6160 CZTYR A 152 44.136 53.492 71.439 1.00 5.18 A ATOM 6161 OH TYR A 152 44.08152.443 72.330 1.00 6.87 A ATOM 6162 C TYR A 152 42.372 56.492 67.1561.00 5.08 A ATOM 6163 O TYR A 152 41.647 55.557 67.485 1.00 5.51 A ATOM6164 N TRP A 153 41.884 57.656 66.736 1.00 5.39 A ATOM 6165 CA TRP A 15340.442 57.818 66.600 1.00 5.76 A ATOM 6166 CB TRP A 153 40.073 59.24266.171 1.00 5.97 A ATOM 6167 CG TRP A 153 38.665 59.325 65.648 1.00 5.87A ATOM 6168 CD2 TRP A 153 37.471 58.920 66.332 1.00 5.91 A ATOM 6169 CE2TRP A 153 36.396 59.086 65.429 1.00 5.96 A ATOM 6170 CE3 TRP A 15337.207 58.420 67.615 1.00 6.22 A ATOM 6171 CD1 TRP A 153 38.274 59.72364.399 1.00 7.17 A ATOM 6172 NE1 TRP A 153 36.912 59.582 64.261 1.007.77 A ATOM 6173 CZ2 TRP A 153 35.072 58.781 65.772 1.00 6.91 A ATOM6174 CZ3 TRP A 153 35.886 58.116 67.956 1.00 7.15 A ATOM 6175 CH2 TRP A153 34.839 58.294 67.032 1.00 7.76 A ATOM 6176 C TRP A 153 39.930 56.83565.546 1.00 5.37 A ATOM 6177 O TRP A 153 38.934 56.144 65.756 1.00 5.17A ATOM 6178 N GLU A 154 40.611 56.772 64.406 1.00 5.96 A ATOM 6179 CAGLU A 154 40.176 55.877 63.343 1.00 5.72 A ATOM 6180 CB GLU A 154 41.00956.110 62.079 1.00 6.13 A ATOM 6181 CG GLU A 154 40.449 55.429 60.8331.00 6.44 A ATOM 6182 CD GLU A 154 40.878 53.979 60.703 1.00 6.70 A ATOM6183 OE1 GLU A 154 40.229 53.235 59.938 1.00 8.97 A ATOM 6184 OE2 GLU A154 41.876 53.586 61.345 1.00 8.06 A ATOM 6185 C GLU A 154 40.247 54.41463.774 1.00 5.12 A ATOM 6186 O GLU A 154 39.355 53.625 63.467 1.00 6.20A ATOM 6187 N ILE A 155 41.305 54.059 64.497 1.00 5.18 A ATOM 6188 CAILE A 155 41.489 52.696 64.975 1.00 4.86 A ATOM 6189 CB ILE A 155 42.90152.549 65.580 1.00 5.47 A ATOM 6190 CG2 ILE A 155 42.987 51.319 66.4751.00 6.67 A ATOM 6191 CG1 ILE A 155 43.925 52.501 64.440 1.00 5.20 AATOM 6192 CD1 ILE A 155 45.357 52.705 64.879 1.00 6.49 A ATOM 6193 C ILEA 155 40.413 52.296 65.987 1.00 5.58 A ATOM 6194 O ILE A 155 39.78051.247 65.851 1.00 5.20 A ATOM 6195 N CYS A 156 40.196 53.136 66.9921.00 4.65 A ATOM 6196 CA CYS A 156 39.190 52.838 68.007 1.00 5.13 A ATOM6197 CB CYS A 156 39.216 53.888 69.121 1.00 5.71 A ATOM 6198 SG CYS A156 40.667 53.829 70.192 1.00 6.49 A ATOM 6199 C CYS A 156 37.789 52.77967.420 1.00 5.66 A ATOM 6200 O CYS A 156 37.026 51.855 67.710 1.00 6.21A ATOM 6201 N SER A 157 37.448 53.766 66.594 1.00 6.00 A ATOM 6202 CASER A 157 36.114 53.797 66.009 1.00 5.99 A ATOM 6203 CB SER A 157 35.84355.146 65.317 1.00 6.89 A ATOM 6204 OG SER A 157 36.766 55.420 64.2821.00 6.66 A ATOM 6205 C SER A 157 35.868 52.633 65.053 1.00 6.25 A ATOM6206 O SER A 157 34.746 52.146 64.952 1.00 6.68 A ATOM 6207 N THR A 15836.902 52.170 64.358 1.00 6.04 A ATOM 6208 CA THR A 158 36.717 51.04363.452 1.00 6.77 A ATOM 6209 CB THR A 158 38.027 50.693 62.720 1.00 7.66A ATOM 6210 OG1 THR A 158 38.194 51.589 61.617 1.00 8.90 A ATOM 6211 CG2THR A 158 38.004 49.253 62.214 1.00 8.99 A ATOM 6212 C THR A 158 36.21949.827 64.225 1.00 7.46 A ATOM 6213 O THR A 158 35.299 49.137 63.7921.00 7.44 A ATOM 6214 N THR A 159 36.813 49.572 65.380 1.00 6.82 A ATOM6215 CA THR A 159 36.400 48.428 66.174 1.00 8.47 A ATOM 6216 CB THR A159 37.480 48.070 67.201 1.00 8.32 A ATOM 6217 OG1 THR A 159 38.64147.615 66.494 1.00 9.56 A ATOM 6218 CG2 THR A 159 37.005 46.971 68.1401.00 8.90 A ATOM 6219 C THR A 159 35.049 48.651 66.849 1.00 7.49 A ATOM6220 O THR A 159 34.222 47.740 66.900 1.00 8.33 A ATOM 6221 N LEU A 16034.804 49.857 67.354 1.00 6.78 A ATOM 6222 CA LEU A 160 33.519 50.12567.988 1.00 6.38 A ATOM 6223 CB LEU A 160 33.498 51.531 68.588 1.00 6.84A ATOM 6224 CG LEU A 160 34.480 51.773 69.736 1.00 8.63 A ATOM 6225 CD1LEU A 160 34.360 53.209 70.217 1.00 11.20 A ATOM 6226 CD2 LEU A 16034.194 50.799 70.871 1.00 11.27 A ATOM 6227 C LEU A 160 32.384 49.97966.974 1.00 7.24 A ATOM 6228 O LEU A 160 31.300 49.503 67.311 1.00 7.48A ATOM 6229 N LEU A 161 32.642 50.383 65.733 1.00 6.66 A ATOM 6230 CALEU A 161 31.641 50.297 64.673 1.00 8.42 A ATOM 6231 CB LEU A 161 32.15650.972 63.403 1.00 9.08 A ATOM 6232 CG LEU A 161 32.054 52.499 63.4041.00 8.17 A ATOM 6233 CD1 LEU A 161 32.903 53.074 62.283 1.00 9.90 AATOM 6234 CD2 LEU A 161 30.594 52.915 63.251 1.00 9.54 A ATOM 6235 C LEUA 161 31.232 48.862 64.366 1.00 8.60 A ATOM 6236 O LEU A 161 30.13248.619 63.874 1.00 9.07 A ATOM 6237 N VAL A 162 32.116 47.914 64.6521.00 8.54 A ATOM 6238 CA VAL A 162 31.806 46.511 64.421 1.00 10.19 AATOM 6239 CB VAL A 162 33.025 45.605 64.724 1.00 9.33 A ATOM 6240 CG1VAL A 162 32.617 44.139 64.661 1.00 12.54 A ATOM 6241 CG2 VAL A 16234.147 45.883 63.735 1.00 10.70 A ATOM 6242 C VAL A 162 30.656 46.10265.337 1.00 10.61 A ATOM 6243 O VAL A 162 29.756 45.367 64.933 1.0012.29 A ATOM 6244 N PHE A 163 30.685 46.593 66.574 1.00 9.62 A ATOM 6245CA PHE A 163 29.657 46.250 67.550 1.00 9.97 A ATOM 6246 CB PHE A 16330.284 46.124 68.940 1.00 10.40 A ATOM 6247 CG PHE A 163 31.388 45.11169.010 1.00 13.43 A ATOM 6248 CD1 PHE A 163 32.699 45.461 68.698 1.0014.97 A ATOM 6249 CD2 PHE A 163 31.112 43.796 69.360 1.00 16.10 A ATOM6250 CE1 PHE A 163 33.718 44.511 68.735 1.00 16.79 A ATOM 6251 CE2 PHE A163 32.118 42.846 69.398 1.00 17.88 A ATOM 6252 CZ PHE A 163 33.42843.199 69.086 1.00 18.31 A ATOM 6253 C PHE A 163 28.476 47.214 67.6051.00 9.96 A ATOM 6254 O PHE A 163 27.414 46.865 68.116 1.00 10.98 A ATOM6528 N THR A 197 41.100 40.642 60.451 1.00 6.55 A ATOM 6529 CA THR A 19740.708 40.042 61.711 1.00 6.54 A ATOM 6530 CB THR A 197 41.867 40.11862.727 1.00 7.01 A ATOM 6531 OG1 THR A 197 42.283 41.481 62.890 1.006.91 A ATOM 6532 CG2 THR A 197 43.048 39.300 62.229 1.00 7.77 A ATOM6533 C THR A 197 39.489 40.776 62.251 1.00 6.16 A ATOM 6534 O THR A 19739.252 41.929 61.910 1.00 7.50 A ATOM 6535 N LYS A 198 38.708 40.11063.091 1.00 7.12 A ATOM 6536 CA LYS A 198 37.522 40.742 63.647 1.00 7.25A ATOM 6537 CB LYS A 198 36.729 39.729 64.481 1.00 9.37 A ATOM 6538 CGLYS A 198 35.536 40.316 65.222 1.00 12.51 A ATOM 6539 CD LYS A 19834.529 40.978 64.294 1.00 16.24 A ATOM 6540 CE LYS A 198 33.878 39.97463.358 1.00 16.57 A ATOM 6541 NZ LYS A 198 32.726 40.573 62.615 1.0016.81 A ATOM 6542 C LYS A 198 37.910 41.945 64.507 1.00 7.23 A ATOM 6543O LYS A 198 37.377 43.043 64.331 1.00 8.34 A ATOM 6544 N LEU A 19938.853 41.729 65.419 1.00 7.65 A ATOM 6545 CA LEU A 199 39.316 42.77566.325 1.00 7.68 A ATOM 6546 CB LEU A 199 39.247 42.283 67.772 1.0010.39 A ATOM 6547 CG LEU A 199 37.902 41.731 68.242 1.00 12.70 A ATOM6548 CD1 LEU A 199 38.057 41.197 69.652 1.00 15.45 A ATOM 6549 CD2 LEU A199 36.837 42.817 68.182 1.00 14.13 A ATOM 6550 C LEU A 199 40.73543.235 66.028 1.00 7.07 A ATOM 6551 OT1 LEU A 199 41.384 42.659 65.1311.00 7.11 A ATOM 6552 OT2 LEU A 199 41.186 44.168 66.721 1.00 8.05 AATOM 6613 N1 GSH H 200 47.240 49.426 78.365 1.00 5.76 H ATOM 6614 CA1GSH H 200 48.071 48.329 77.882 1.00 6.49 H ATOM 6615 C1 GSH H 200 48.55248.593 76.433 1.00 5.96 H ATOM 6616 O11 GSH H 200 47.961 49.446 75.7641.00 6.16 H ATOM 6617 O12 GSH H 200 49.623 47.939 76.023 1.00 5.89 HATOM 6618 CB1 GSH H 200 47.193 47.058 77.940 1.00 7.07 H ATOM 6619 CG1GSH H 200 47.971 45.743 77.668 1.00 7.43 H ATOM 6620 CD1 GSH H 20046.947 44.584 77.671 1.00 7.37 H ATOM 6621 OE1 GSH H 200 46.223 44.38178.652 1.00 7.91 H ATOM 6622 N2 GSH H 200 47.074 43.729 76.649 1.00 6.87H ATOM 6623 CA2 GSH H 200 46.310 42.477 76.623 1.00 6.95 H ATOM 6624 C2GSH H 200 47.130 41.349 77.273 1.00 8.08 H ATOM 6625 O2 GSH H 200 48.34541.290 77.178 1.00 8.04 H ATOM 6626 CB2 GSH H 200 46.025 42.056 75.1641.00 7.00 H ATOM 6627 SG2 GSH H 200 44.867 43.164 74.287 1.00 8.63 HATOM 6628 N3 GSH H 200 46.473 40.585 78.154 1.00 10.11 H ATOM 6629 CA3GSH H 200 47.063 39.404 78.824 1.00 12.26 H ATOM 6630 C3 GSH H 20046.455 39.280 80.221 1.00 14.36 H ATOM 6631 O31 GSH H 200 46.823 38.31280.902 1.00 17.27 H ATOM 6632 O32 GSH H 200 45.621 40.144 80.600 1.0017.25 H ATOM 6677 OH2 WAT S 1 45.932 55.216 78.140 1.00 11.00 S ATOM6678 OH2 WAT S 2 44.001 53.704 79.474 1.00 8.61 S ATOM 6679 OH2 WAT S 345.044 54.147 82.027 1.00 9.47 S ATOM 6680 OH2 WAT S 4 47.066 56.18480.641 1.00 11.51 S ATOM 6681 OH2 WAT S 5 44.400 56.542 80.238 1.00 6.66S ATOM 6682 OH2 WAT S 6 46.942 53.261 80.035 1.00 7.38 S ATOM 6689 OH2WAT S 13 44.802 42.314 61.828 1.00 6.00 S ATOM 6692 OH2 WAT S 16 46.60244.435 61.593 1.00 6.08 S ATOM 6693 OH2 WAT S 17 51.844 46.380 76.8011.00 5.53 S ATOM 6694 OH2 WAT S 18 46.016 50.205 68.769 1.00 4.93 S ATOM6697 OH2 WAT S 21 46.289 50.659 71.607 1.00 6.24 S ATOM 6699 OH2 WAT S23 51.226 46.303 81.832 1.00 7.26 S ATOM 6701 OH2 WAT S 25 49.891 52.59576.855 1.00 6.35 S ATOM 6702 OH2 WAT S 26 52.165 42.023 65.879 1.00 6.86S ATOM 6703 OH2 WAT S 27 54.167 43.535 79.506 1.00 6.85 S ATOM 6714 OH2WAT S 38 47.233 52.192 77.524 1.00 8.27 S ATOM 6718 OH2 WAT S 42 48.56346.768 84.725 1.00 8.57 S ATOM 6719 OH2 WAT S 43 58.660 41.683 70.3271.00 7.93 S ATOM 6733 OH2 WAT S 57 48.526 46.955 81.917 1.00 7.89 S ATOM6748 OH2 WAT S 72 39.916 39.195 66.189 1.00 12.20 S ATOM 6762 OH2 WAT S88 52.225 56.098 78.210 1.00 11.05 S ATOM 6783 OH2 WAT S 109 41.87949.920 62.315 1.00 9.83 S ATOM 6784 OH2 WAT S 110 41.843 43.595 60.2461.00 7.19 S ATOM 6788 OH2 WAT S 114 50.291 44.524 83.978 1.00 11.55 SATOM 6791 OH2 WAT S 117 45.204 49.983 75.259 1.00 11.59 S ATOM 6794 OH2WAT S 121 36.093 43.586 61.844 1.00 10.06 S ATOM 6812 OH2 WAT S 14046.502 35.525 67.908 1.00 16.03 S ATOM 6818 OH2 WAT S 146 46.548 45.27681.207 1.00 11.87 S ATOM 6848 OH2 WAT S 177 47.305 35.643 80.850 1.0015.13 S ATOM 6851 OH2 WAT S 180 42.393 49.873 82.928 1.00 14.77 S ATOM6888 OH2 WAT S 219 49.260 57.057 77.605 1.00 11.44 S ATOM 6894 OH2 WAT S225 39.600 37.346 63.532 1.00 14.35 S ATOM 6908 OH2 WAT S 239 44.67642.614 80.064 1.00 17.81 S ATOM 6923 OH2 WAT S 256 51.755 42.823 85.9721.00 15.23 S ATOM 6936 OH2 WAT S 269 43.744 50.995 80.612 1.00 22.66 SATOM 6977 OH2 WAT S 310 41.854 37.441 65.183 1.00 14.71 S ATOM 6988 OH2WAT S 321 52.715 31.754 68.251 1.00 25.02 S ATOM 7004 OH2 WAT S 33847.955 36.940 60.191 1.00 23.06 S ATOM 7020 OH2 WAT S 356 52.697 38.72784.915 1.00 25.89 S ATOM 7035 OH2 WAT S 371 52.695 46.000 79.504 1.006.20 S ATOM 7044 OH2 WAT S 380 45.939 45.946 85.168 1.00 15.59 S ATOM7069 OH2 WAT S 409 58.139 37.692 70.855 1.00 19.42 S ATOM 7121 OH2 WAT S463 44.454 49.864 78.620 1.00 17.85 S ATOM 7141 OH2 WAT S 486 38.78346.154 59.815 1.00 18.01 S ATOM 7185 OH2 WAT S 533 55.398 32.865 68.6341.00 26.34 S ATOM 7218 OH2 WAT S 568 39.362 52.746 81.658 1.00 20.82 SATOM 7276 OH2 WAT S 630 54.033 36.951 83.283 1.00 30.87 S ATOM 7291 OH2WAT S 647 59.120 37.414 73.286 1.00 30.13 S ATOM 7297 OH2 WAT S 65343.339 48.112 81.026 1.00 26.20 S ATOM 7315 OH2 WAT S 677 41.879 54.42582.374 1.00 22.86 S ATOM 7345 OH2 WAT S 707 49.594 41.237 85.951 1.0026.42 S ATOM 7396 OH2 WAT S 760 33.326 48.774 82.446 1.00 41.01 S ATOM7397 OH2 WAT S 761 44.428 46.156 82.727 1.00 21.46 S ATOM 7432 OH2 WAT S798 37.760 35.933 64.870 1.00 24.86 S ATOM 7447 OH2 WAT S 815 44.58633.922 63.810 1.00 27.17 S ATOM 7451 OH2 WAT S 819 42.590 49.990 76.1031.00 37.29 S ATOM 7491 OH2 WAT S 865 49.313 34.257 64.053 1.00 23.25 SATOM 7551 OH2 WAT S 936 38.403 45.727 86.224 1.00 34.77 S ATOM 7559 OH2WAT S 947 39.267 36.269 81.440 1.00 35.93 S ATOM 7562 OH2 WAT S 95046.311 34.424 83.694 1.00 37.47 S ATOM 7566 OH2 WAT S 954 49.354 35.07661.559 1.00 34.30 S ATOM 7573 OH2 WAT S 962 41.074 48.947 64.727 1.006.62 S ATOM 7576 OH2 WAT S 965 42.360 48.144 66.991 1.00 8.16 S ATOM7580 OH2 WAT S 969 40.070 46.736 70.359 1.00 15.63 S ATOM 7581 OH2 WAT S970 40.472 46.466 67.816 1.00 11.14 S ATOM 7584 OH2 WAT S 974 46.48828.447 69.078 1.00 22.47 S ATOM 7664 OH2 WAT S 1104 49.140 39.068 82.2731.00 19.35 S ATOM 7673 OH2 WAT S 1117 49.385 36.341 85.538 1.00 28.59 SATOM 7675 OH2 WAT S 1119 41.071 46.806 79.458 1.00 26.70 S ATOM 7676 OH2WAT S 1120 38.224 37.620 67.988 1.00 32.98 S ATOM 7678 OH2 WAT S 112341.996 35.058 66.930 1.00 32.93 S ATOM 7683 OH2 WAT S 1129 47.152 42.95685.367 1.00 37.94 S ATOM 7722 OH2 WAT S 1180 36.068 36.649 75.341 1.0043.94 S ATOM 7732 OH2 WAT S 1191 42.482 52.407 81.689 1.00 21.38 S ATOM7733 OH2 WAT S 1192 39.535 50.355 82.874 1.00 32.24 S ATOM 7737 OH2 WATS 1196 50.213 38.953 84.774 1.00 27.44 S ATOM 7843 OH2 WAT S 1339 35.81845.711 82.635 1.00 44.01 S ATOM 7853 OH2 WAT S 1354 46.962 39.117 87.0921.00 36.93 S ATOM 7874 OH2 WAT S 1383 32.545 41.137 82.654 1.00 33.68 SATOM 7884 OH2 WAT S 1401 45.736 37.693 83.360 1.00 44.69 S ATOM 7926 OH2WAT S 1447 45.667 30.953 67.849 1.00 35.68 S ATOM 7927 OH2 WAT S 144855.702 38.128 82.442 1.00 36.01 S ATOM 7948 OH2 WAT S 1474 44.404 43.67786.488 1.00 42.40 S ATOM 7952 OH2 WAT S 1480 40.448 40.603 87.707 1.0038.53 S ATOM 7954 OH2 WAT S 1482 48.226 42.042 87.524 1.00 41.24 S ATOM7996 OH2 WAT S 1530 41.155 35.723 62.708 1.00 35.51 S ATOM 8019 OH2 WATS 1558 44.128 34.781 68.900 1.00 42.94 S ATOM 8020 OH2 WAT S 1559 43.57135.946 71.823 1.00 42.74 S ATOM 8127 C1 U46 X 201 41.871 38.419 75.2541.00 41.44 X ATOM 8128 C2 U46 X 201 40.838 38.243 74.213 1.00 41.53 XATOM 8129 C3 U46 X 201 40.546 39.776 73.818 1.00 41.45 X ATOM 8130 C4U46 X 201 42.010 40.338 73.856 1.00 41.07 X ATOM 8131 C5 U46 X 20142.792 39.065 74.274 1.00 41.56 X ATOM 8132 O6 U46 X 201 42.922 38.03673.307 1.00 41.32 X ATOM 8133 C7 U46 X 201 41.676 37.405 73.215 1.0041.76 X ATOM 8134 C14 U46 X 201 42.399 41.346 74.949 1.00 40.61 X ATOM8135 C16 U46 X 201 41.701 42.023 75.922 1.00 40.28 X ATOM 8136 C18 U46 X201 42.762 42.478 76.971 1.00 40.54 X ATOM 8137 C20 U46 X 201 42.97341.118 77.340 1.00 40.10 X ATOM 8138 C21 U46 X 201 43.792 40.318 78.2321.00 39.99 X ATOM 8139 C24 U46 X 201 43.404 38.935 77.644 1.00 40.60 XATOM 8140 C27 U46 X 201 43.941 37.551 78.094 1.00 41.02 X ATOM 8141 C30U46 X 201 43.168 36.476 77.301 1.00 41.85 X ATOM 8142 O36 U46 X 20142.312 43.249 77.943 1.00 40.95 X ATOM 8143 C39 U46 X 201 39.913 39.98672.481 1.00 41.80 X ATOM 8144 C41 U46 X 201 38.932 38.921 72.298 1.0042.50 X ATOM 8145 C44 U46 X 201 37.645 38.825 72.466 1.00 43.42 X ATOM8146 C46 U46 X 201 36.596 39.762 72.916 1.00 43.47 X ATOM 8147 C48 U46 X201 35.496 39.760 71.872 1.00 44.38 X ATOM 8148 C51 U46 X 201 34.38540.531 72.463 1.00 45.27 X ATOM 8149 C54 U46 X 201 33.109 40.654 71.6811.00 45.90 X ATOM 8150 O57 U46 X 201 32.181 41.256 72.479 1.00 46.00 XATOM 8151 O58 U46 X 201 32.887 40.235 70.603 1.00 46.55 X

TABLE 5 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with calcium, glutathione and9,11-dideoxy-9α,11α- epoxymethanoprostaglandine F_(2α)(U44) ATOM 4966 NTYR A 8 24.336 32.545 34.593 1.00 23.71 A ATOM 4967 CA TYR A 8 22.90832.784 34.729 1.00 23.39 A ATOM 4968 CB TYR A 8 22.170 31.441 34.7811.00 22.82 A ATOM 4969 CG TYR A 8 20.663 31.544 34.721 1.00 22.10 A ATOM4970 CD1 TYR A 8 20.024 32.094 33.606 1.00 21.74 A ATOM 4971 CE1 TYR A 818.634 32.184 33.541 1.00 21.38 A ATOM 4972 CD2 TYR A 8 19.872 31.08435.777 1.00 21.64 A ATOM 4973 CE2 TYR A 8 18.481 31.170 35.723 1.0021.52 A ATOM 4974 CZ TYR A 8 17.872 31.721 34.602 1.00 21.33 A ATOM 4975OH TYR A 8 16.504 31.801 34.542 1.00 21.12 A ATOM 4976 C TYR A 8 22.65933.572 36.016 1.00 23.34 A ATOM 4977 O TYR A 8 23.597 33.866 36.755 1.0023.65 A ATOM 4978 N PHE A 9 21.402 33.921 36.273 1.00 23.18 A ATOM 4979CA PHE A 9 21.042 34.657 37.478 1.00 23.08 A ATOM 4980 CB PHE A 9 19.63535.237 37.348 1.00 23.27 A ATOM 4981 CG PHE A 9 19.527 36.344 36.3421.00 23.76 A ATOM 4982 CD1 PHE A 9 18.642 36.248 35.273 1.00 23.77 AATOM 4983 CD2 PHE A 9 20.298 37.494 36.471 1.00 24.01 A ATOM 4984 CE1PHE A 9 18.524 37.286 34.346 1.00 24.05 A ATOM 4985 CE2 PHE A 9 20.19038.535 35.552 1.00 24.19 A ATOM 4986 CZ PHE A 9 19.300 38.431 34.4881.00 24.13 A ATOM 4987 C PHE A 9 21.085 33.712 38.666 1.00 22.94 A ATOM4988 O PHE A 9 21.182 32.497 38.491 1.00 22.79 A ATOM 4989 N ASN A 1021.014 34.263 39.873 1.00 22.88 A ATOM 4990 CA ASN A 10 21.039 33.42741.064 1.00 22.79 A ATOM 4991 CB ASN A 10 21.504 34.217 42.288 1.0022.91 A ATOM 4992 CG ASN A 10 21.505 33.369 43.546 1.00 22.98 A ATOM4993 OD1 ASN A 10 21.877 32.191 43.508 1.00 22.82 A ATOM 4994 ND2 ASN A10 21.091 33.957 44.666 1.00 23.07 A ATOM 4995 C ASN A 10 19.674 32.81741.345 1.00 22.64 A ATOM 4996 O ASN A 10 18.942 33.272 42.225 1.00 22.44A ATOM 4997 N MET A 11 19.340 31.785 40.576 1.00 22.50 A ATOM 4998 CAMET A 11 18.080 31.070 40.723 1.00 22.24 A ATOM 4999 CB MET A 11 16.89531.982 40.360 1.00 23.52 A ATOM 5000 CG MET A 11 17.007 32.727 39.0471.00 24.37 A ATOM 5001 SD MET A 11 15.802 34.129 38.850 1.00 26.46 AATOM 5002 CE MET A 11 16.836 35.517 39.396 1.00 25.81 A ATOM 5003 C META 11 18.090 29.814 39.857 1.00 21.50 A ATOM 5004 O MET A 11 18.96729.645 39.006 1.00 21.28 A ATOM 5005 N ARG A 12 17.141 28.916 40.1071.00 20.53 A ATOM 5006 CA ARG A 12 17.043 27.684 39.339 1.00 19.59 AATOM 5007 CB ARG A 12 15.934 26.791 39.911 1.00 19.37 A ATOM 5008 CG ARGA 12 16.161 26.371 41.367 1.00 19.34 A ATOM 5009 CD ARG A 12 15.13125.327 41.823 1.00 18.54 A ATOM 5010 NE ARG A 12 13.767 25.844 41.7321.00 18.63 A ATOM 5011 CZ ARG A 12 13.276 26.789 42.524 1.00 18.61 AATOM 5012 NH1 ARG A 12 14.038 27.316 43.477 1.00 18.60 A ATOM 5013 NH2ARG A 12 12.033 27.219 42.354 1.00 18.16 A ATOM 5014 C ARG A 12 16.72028.094 37.909 1.00 19.15 A ATOM 5015 O ARG A 12 17.536 27.922 37.0031.00 18.76 A ATOM 5016 N GLY A 13 15.531 28.659 37.729 1.00 18.65 A ATOM5017 CA GLY A 13 15.102 29.119 36.421 1.00 18.28 A ATOM 5018 C GLY A 1315.414 28.194 35.262 1.00 18.14 A ATOM 5019 O GLY A 13 15.277 26.97235.366 1.00 17.63 A ATOM 5020 N ARG A 14 15.863 28.793 34.162 1.00 17.96A ATOM 5021 CA ARG A 14 16.177 28.069 32.933 1.00 18.29 A ATOM 5022 CBARG A 14 16.047 29.022 31.738 1.00 18.89 A ATOM 5023 CG ARG A 14 14.66629.644 31.606 1.00 19.92 A ATOM 5024 CD ARG A 14 14.549 30.514 30.3651.00 21.37 A ATOM 5025 NE ARG A 14 13.164 30.648 29.917 1.00 22.61 AATOM 5026 CZ ARG A 14 12.361 31.673 30.191 1.00 23.60 A ATOM 5027 NH1ARG A 14 11.110 31.677 29.727 1.00 24.26 A ATOM 5028 NH2 ARG A 14 12.79932.701 30.906 1.00 23.64 A ATOM 5029 C ARG A 14 17.552 27.412 32.9121.00 18.18 A ATOM 5030 O ARG A 14 17.885 26.703 31.970 1.00 18.06 A ATOM5031 N ALA A 15 18.355 27.634 33.943 1.00 18.06 A ATOM 5032 CA ALA A 1519.680 27.027 33.964 1.00 18.18 A ATOM 5033 CB ALA A 15 20.689 27.99134.579 1.00 18.24 A ATOM 5034 C ALA A 15 19.694 25.710 34.735 1.00 18.01A ATOM 5035 O ALA A 15 20.576 24.875 34.541 1.00 17.87 A ATOM 5036 N GLUA 16 18.712 25.520 35.607 1.00 18.14 A ATOM 5037 CA GLU A 16 18.67124.313 36.426 1.00 17.94 A ATOM 5038 CB GLU A 16 17.412 24.314 37.2951.00 18.23 A ATOM 5039 CG GLU A 16 17.518 23.451 38.545 1.00 18.77 AATOM 5040 CD GLU A 16 18.639 23.897 39.478 1.00 19.23 A ATOM 5041 OE1GLU A 16 19.109 25.046 39.354 1.00 19.68 A ATOM 5042 OE2 GLU A 16 19.04323.099 40.349 1.00 19.82 A ATOM 5043 C GLU A 16 18.774 22.991 35.6531.00 17.71 A ATOM 5044 O GLU A 16 19.443 22.063 36.102 1.00 17.63 A ATOM5045 N ILE A 17 18.124 22.900 34.497 1.00 17.52 A ATOM 5046 CA ILE A 1718.176 21.667 33.715 1.00 17.48 A ATOM 5047 CB ILE A 17 17.312 21.77632.436 1.00 17.22 A ATOM 5048 CG2 ILE A 17 17.790 22.941 31.585 1.0017.01 A ATOM 5049 CG1 ILE A 17 17.366 20.462 31.652 1.00 17.08 A ATOM5050 CD1 ILE A 17 16.797 19.262 32.406 1.00 17.66 A ATOM 5051 C ILE A 1719.611 21.316 33.330 1.00 17.59 A ATOM 5052 O ILE A 17 19.977 20.14333.255 1.00 17.72 A ATOM 5242 N TRP A 39 24.145 42.736 35.174 1.00 42.17A ATOM 5243 CA TRP A 39 23.529 42.160 33.983 1.00 41.90 A ATOM 5244 CBTRP A 39 22.062 41.812 34.261 1.00 41.67 A ATOM 5245 CG TRP A 39 21.31041.341 33.047 1.00 41.34 A ATOM 5246 CD2 TRP A 39 21.735 40.353 32.0971.00 41.24 A ATOM 5247 CE2 TRP A 39 20.708 40.233 31.133 1.00 41.24 AATOM 5248 CE3 TRP A 39 22.881 39.559 31.967 1.00 41.17 A ATOM 5249 CD1TRP A 39 20.082 41.765 32.632 1.00 41.33 A ATOM 5250 NE1 TRP A 39 19.71341.106 31.484 1.00 41.21 A ATOM 5251 CZ2 TRP A 39 20.794 39.348 30.0511.00 41.18 A ATOM 5252 CZ3 TRP A 39 22.967 38.678 30.891 1.00 41.18 AATOM 5253 CH2 TRP A 39 21.927 38.582 29.947 1.00 41.22 A ATOM 5254 C TRPA 39 23.610 43.095 32.774 1.00 41.82 A ATOM 5255 O TRP A 39 23.99042.678 31.681 1.00 41.83 A ATOM 5256 N PRO A 40 23.253 44.376 32.9561.00 41.74 A ATOM 5257 CD PRO A 40 22.790 45.032 34.194 1.00 41.72 AATOM 5258 CA PRO A 40 23.299 45.335 31.850 1.00 41.61 A ATOM 5259 CB PROA 40 23.085 46.672 32.553 1.00 41.71 A ATOM 5260 CG PRO A 40 22.15846.304 33.670 1.00 41.78 A ATOM 5261 C PRO A 40 24.598 45.298 31.0471.00 41.46 A ATOM 5262 O PRO A 40 24.571 45.278 29.818 1.00 41.46 A ATOM5263 N GLU A 41 25.731 45.284 31.742 1.00 41.23 A ATOM 5264 CA GLU A 4127.030 45.262 31.079 1.00 41.03 A ATOM 5265 CB GLU A 41 28.147 45.54232.088 1.00 41.50 A ATOM 5266 CG GLU A 41 27.983 46.835 32.868 1.0042.28 A ATOM 5267 CD GLU A 41 26.844 46.776 33.870 1.00 42.66 A ATOM5268 OE1 GLU A 41 26.899 45.926 34.783 1.00 42.97 A ATOM 5269 OE2 GLU A41 25.895 47.579 33.746 1.00 43.13 A ATOM 5270 C GLU A 41 27.301 43.92930.391 1.00 40.57 A ATOM 5271 O GLU A 41 27.795 43.889 29.265 1.00 40.56A ATOM 5272 N ILE A 42 26.977 42.839 31.078 1.00 39.94 A ATOM 5273 CAILE A 42 27.193 41.499 30.547 1.00 39.34 A ATOM 5274 CB ILE A 42 26.89940.434 31.624 1.00 39.29 A ATOM 5275 CG2 ILE A 42 27.163 39.043 31.0711.00 39.27 A ATOM 5276 CG1 ILE A 42 27.776 40.691 32.851 1.00 39.26 AATOM 5277 CD1 ILE A 42 27.446 39.819 34.036 1.00 39.48 A ATOM 5278 C ILEA 42 26.316 41.223 29.332 1.00 38.87 A ATOM 5279 O ILE A 42 26.78040.678 28.331 1.00 38.77 A ATOM 5280 N LYS A 43 25.047 41.605 29.4341.00 38.49 A ATOM 5281 CA LYS A 43 24.077 41.404 28.363 1.00 38.12 AATOM 5282 CB LYS A 43 22.759 42.086 28.722 1.00 38.17 A ATOM 5283 CG LYSA 43 21.711 41.995 27.630 1.00 38.16 A ATOM 5284 CD LYS A 43 20.45742.760 28.004 1.00 38.30 A ATOM 5285 CE LYS A 43 19.412 42.658 26.9091.00 38.35 A ATOM 5286 NZ LYS A 43 18.211 43.462 27.231 1.00 38.78 AATOM 5287 C LYS A 43 24.555 41.940 27.021 1.00 37.94 A ATOM 5288 O LYS A43 24.300 41.345 25.973 1.00 37.89 A ATOM 5328 N GLY A 49 22.030 38.58823.868 1.00 27.57 A ATOM 5329 CA GLY A 49 21.714 39.214 25.141 1.0026.68 A ATOM 5330 C GLY A 49 20.783 38.447 26.055 1.00 26.11 A ATOM 5331O GLY A 49 19.969 39.047 26.759 1.00 26.15 A ATOM 5332 N LYS A 50 20.90237.124 26.055 1.00 25.32 A ATOM 5333 CA LYS A 50 20.058 36.286 26.8991.00 24.83 A ATOM 5334 CB LYS A 50 18.987 35.584 26.055 1.00 25.06 AATOM 5335 CG LYS A 50 18.013 36.530 25.374 1.00 25.51 A ATOM 5336 CD LYSA 50 17.150 37.251 26.398 1.00 25.84 A ATOM 5337 CE LYS A 50 16.26338.306 25.752 1.00 26.47 A ATOM 5338 NZ LYS A 50 15.382 37.745 24.6941.00 26.77 A ATOM 5339 C LYS A 50 20.879 35.240 27.634 1.00 24.41 A ATOM5340 O LYS A 50 21.944 34.833 27.172 1.00 24.16 A ATOM 5341 N ILE A 5120.383 34.825 28.794 1.00 23.98 A ATOM 5342 CA ILE A 51 21.045 33.80029.586 1.00 23.81 A ATOM 5343 CB ILE A 51 21.654 34.373 30.889 1.0023.59 A ATOM 5344 CG2 ILE A 51 22.946 35.101 30.569 1.00 23.66 A ATOM5345 CG1 ILE A 51 20.647 35.286 31.588 1.00 23.56 A ATOM 5346 CD1 ILE A51 21.166 35.889 32.865 1.00 24.20 A ATOM 5347 C ILE A 51 20.012 32.73729.925 1.00 23.69 A ATOM 5348 O ILE A 51 18.812 32.984 29.833 1.00 23.80A ATOM 5349 N PRO A 52 20.461 31.545 30.341 1.00 23.80 A ATOM 5350 CDPRO A 52 19.562 30.408 30.617 1.00 23.80 A ATOM 5351 CA PRO A 52 21.86231.148 30.517 1.00 23.83 A ATOM 5352 CB PRO A 52 21.744 29.860 31.3151.00 23.75 A ATOM 5353 CG PRO A 52 20.522 29.241 30.696 1.00 23.82 AATOM 5354 C PRO A 52 22.657 30.935 29.234 1.00 24.05 A ATOM 5355 O PRO A52 22.107 30.869 28.132 1.00 23.56 A ATOM 5356 N ILE A 53 23.969 30.83129.405 1.00 24.37 A ATOM 5357 CA ILE A 53 24.883 30.580 28.305 1.0024.89 A ATOM 5358 CB ILE A 53 25.598 31.865 27.845 1.00 25.02 A ATOM5359 CG2 ILE A 53 24.582 32.851 27.265 1.00 25.04 A ATOM 5360 CG1 ILE A53 26.353 32.488 29.018 1.00 25.09 A ATOM 5361 CD1 ILE A 53 27.13933.725 28.651 1.00 25.71 A ATOM 5362 C ILE A 53 25.920 29.600 28.8301.00 25.23 A ATOM 5363 O ILE A 53 26.251 29.620 30.017 1.00 25.22 A ATOM5423 N HIS A 62 24.143 29.233 23.623 1.00 22.53 A ATOM 5424 CA HIS A 6222.973 29.778 24.304 1.00 21.30 A ATOM 5425 CB HIS A 62 22.641 31.18123.777 1.00 21.36 A ATOM 5426 CG HIS A 62 22.241 31.212 22.334 1.0021.08 A ATOM 5427 CD2 HIS A 62 21.074 31.557 21.739 1.00 20.76 A ATOM5428 ND1 HIS A 62 23.112 30.897 21.314 1.00 21.06 A ATOM 5429 CE1 HIS A62 22.502 31.050 20.152 1.00 20.77 A ATOM 5430 NE2 HIS A 62 21.26431.449 20.382 1.00 21.11 A ATOM 5431 C HIS A 62 21.754 28.875 24.1451.00 20.50 A ATOM 5432 O HIS A 62 21.812 27.856 23.457 1.00 20.45 A ATOM5433 N GLN A 63 20.653 29.279 24.776 1.00 19.38 A ATOM 5434 CA GLN A 6319.395 28.531 24.759 1.00 18.32 A ATOM 5435 CB GLN A 63 19.006 28.13523.327 1.00 18.21 A ATOM 5436 CG GLN A 63 18.351 29.257 22.523 1.0017.55 A ATOM 5437 CD GLN A 63 17.052 29.748 23.159 1.00 17.51 A ATOM5438 OE1 GLN A 63 16.447 29.061 23.990 1.00 16.96 A ATOM 5439 NE2 GLN A63 16.614 30.932 22.760 1.00 16.64 A ATOM 5440 C GLN A 63 19.548 27.29525.640 1.00 17.51 A ATOM 5441 O GLN A 63 20.204 26.326 25.262 1.00 17.52A ATOM 5442 N SER A 64 18.922 27.343 26.810 1.00 16.62 A ATOM 5443 CASER A 64 19.005 26.266 27.787 1.00 16.23 A ATOM 5444 CB SER A 64 18.10926.580 28.994 1.00 15.75 A ATOM 5445 OG SER A 64 16.739 26.636 28.6361.00 16.02 A ATOM 5446 C SER A 64 18.690 24.871 27.264 1.00 16.04 A ATOM5447 O SER A 64 19.416 23.927 27.561 1.00 15.93 A ATOM 5448 N LEU A 6517.623 24.736 26.484 1.00 15.93 A ATOM 5449 CA LEU A 65 17.243 23.42625.969 1.00 16.08 A ATOM 5450 CB LEU A 65 15.781 23.445 25.509 1.0016.21 A ATOM 5451 CG LEU A 65 14.757 23.960 26.532 1.00 16.82 A ATOM5452 CD1 LEU A 65 13.348 23.839 25.954 1.00 17.04 A ATOM 5453 CD2 LEU A65 14.862 23.156 27.831 1.00 16.97 A ATOM 5454 C LEU A 65 18.168 22.95324.846 1.00 16.25 A ATOM 5455 O LEU A 65 18.403 21.753 24.693 1.00 16.15A ATOM 5662 N ASP A 93 9.463 20.540 25.416 1.00 15.24 A ATOM 5663 CA ASPA 93 8.886 21.742 24.818 1.00 15.43 A ATOM 5664 CB ASP A 93 8.800 21.59823.289 1.00 16.54 A ATOM 5665 CG ASP A 93 10.083 22.013 22.578 1.0017.29 A ATOM 5666 OD1 ASP A 93 10.162 21.833 21.338 1.00 18.80 A ATOM5667 OD2 ASP A 93 11.014 22.527 23.240 1.00 17.97 A ATOM 5668 C ASP A 937.496 22.053 25.388 1.00 15.31 A ATOM 5669 O ASP A 93 7.138 23.22025.568 1.00 15.25 A ATOM 5670 N THR A 94 6.707 21.016 25.658 1.00 15.02A ATOM 5671 CA THR A 94 5.371 21.207 26.224 1.00 15.27 A ATOM 5672 CBTHR A 94 4.640 19.861 26.399 1.00 15.32 A ATOM 5673 OG1 THR A 94 4.19319.397 25.118 1.00 16.10 A ATOM 5674 CG2 THR A 94 3.432 20.011 27.3231.00 15.76 A ATOM 5675 C THR A 94 5.483 21.895 27.584 1.00 15.32 A ATOM5676 O THR A 94 4.756 22.843 27.878 1.00 14.89 A ATOM 5677 N LEU A 956.406 21.408 28.407 1.00 15.54 A ATOM 5678 CA LEU A 95 6.615 21.98229.732 1.00 16.01 A ATOM 5679 CB LEU A 95 7.593 21.115 30.535 1.00 16.19A ATOM 5680 CG LEU A 95 7.089 19.738 30.998 1.00 16.12 A ATOM 5681 CD1LEU A 95 8.230 18.966 31.648 1.00 16.47 A ATOM 5682 CD2 LEU A 95 5.93419.903 31.975 1.00 16.46 A ATOM 5683 C LEU A 95 7.167 23.402 29.590 1.0016.45 A ATOM 5684 O LEU A 95 6.744 24.320 30.296 1.00 16.19 A ATOM 5685N ASP A 96 8.112 23.576 28.667 1.00 16.83 A ATOM 5686 CA ASP A 96 8.71824.886 28.435 1.00 17.42 A ATOM 5687 CB ASP A 96 9.834 24.776 27.3881.00 17.70 A ATOM 5688 CG ASP A 96 10.761 25.977 27.397 1.00 18.24 AATOM 5689 OD1 ASP A 96 11.259 26.318 28.496 1.00 19.16 A ATOM 5690 OD2ASP A 96 11.004 26.566 26.314 1.00 17.96 A ATOM 5691 C ASP A 96 7.67025.906 27.982 1.00 17.76 A ATOM 5692 O ASP A 96 7.707 27.074 28.383 1.0017.65 A ATOM 5693 N ASP A 97 6.741 25.463 27.140 1.00 18.16 A ATOM 5694CA ASP A 97 5.672 26.328 26.642 1.00 18.58 A ATOM 5695 CB ASP A 97 4.75925.559 25.681 1.00 18.77 A ATOM 5696 CG ASP A 97 5.388 25.333 24.3131.00 19.31 A ATOM 5697 OD1 ASP A 97 4.838 24.515 23.539 1.00 19.60 AATOM 5698 OD2 ASP A 97 6.420 25.973 24.007 1.00 19.36 A ATOM 5699 C ASPA 97 4.820 26.880 27.786 1.00 18.77 A ATOM 5700 O ASP A 97 4.480 28.06327.799 1.00 18.43 A ATOM 5701 N PHE A 98 4.473 26.017 28.738 1.00 18.98A ATOM 5702 CA PHE A 98 3.644 26.427 29.865 1.00 19.59 A ATOM 5703 CBPHE A 98 3.170 25.208 30.662 1.00 19.85 A ATOM 5704 CG PHE A 98 2.22525.554 31.787 1.00 20.49 A ATOM 5705 CD1 PHE A 98 1.002 26.164 31.5201.00 20.75 A ATOM 5706 CD2 PHE A 98 2.561 25.279 33.110 1.00 21.00 AATOM 5707 CE1 PHE A 98 0.126 26.496 32.557 1.00 21.20 A ATOM 5708 CE2PHE A 98 1.690 25.608 34.156 1.00 20.81 A ATOM 5709 CZ PHE A 98 0.47326.216 33.876 1.00 21.25 A ATOM 5710 C PHE A 98 4.382 27.373 30.798 1.0019.70 A ATOM 5711 O PHE A 98 3.849 28.407 31.193 1.00 19.84 A ATOM 5712N MET A 99 5.610 27.010 31.148 1.00 19.93 A ATOM 5713 CA MET A 99 6.42227.834 32.038 1.00 20.62 A ATOM 5714 CB MET A 99 7.759 27.150 32.3231.00 20.56 A ATOM 5715 CG MET A 99 7.642 25.794 32.999 1.00 20.77 A ATOM5716 SD MET A 99 6.765 25.897 34.599 1.00 20.94 A ATOM 5717 CE MET A 997.971 26.856 35.571 1.00 21.40 A ATOM 5718 C MET A 99 6.684 29.20031.418 1.00 21.19 A ATOM 5719 O MET A 99 6.770 30.205 32.123 1.00 20.97A ATOM 5720 N SER A 100 6.817 29.232 30.094 1.00 21.87 A ATOM 5721 CASER A 100 7.088 30.480 29.391 1.00 22.86 A ATOM 5722 CB SER A 100 7.62630.190 27.986 1.00 22.52 A ATOM 5723 OG SER A 100 8.932 29.641 28.0641.00 23.15 A ATOM 5724 C SER A 100 5.874 31.400 29.310 1.00 23.42 A ATOM5725 O SER A 100 5.999 32.570 28.944 1.00 23.43 A ATOM 5726 N CYS A 1014.705 30.871 29.656 1.00 24.43 A ATOM 5727 CA CYS A 101 3.470 31.64929.642 1.00 25.43 A ATOM 5728 CB CYS A 101 2.246 30.732 29.736 1.0025.71 A ATOM 5729 SG CYS A 101 1.749 29.932 28.189 1.00 27.17 A ATOM5730 C CYS A 101 3.427 32.631 30.806 1.00 25.95 A ATOM 5731 O CYS A 1012.818 33.695 30.704 1.00 25.87 A ATOM 5732 N PHE A 102 4.060 32.27231.919 1.00 26.64 A ATOM 5733 CA PHE A 102 4.055 33.150 33.084 1.0027.61 A ATOM 5734 CB PHE A 102 4.567 32.416 34.328 1.00 27.12 A ATOM5735 CG PHE A 102 3.679 31.293 34.780 1.00 26.71 A ATOM 5736 CD1 PHE A102 3.627 30.100 34.067 1.00 26.53 A ATOM 5737 CD2 PHE A 102 2.90431.422 35.930 1.00 26.49 A ATOM 5738 CE1 PHE A 102 2.814 29.047 34.4951.00 26.51 A ATOM 5739 CE2 PHE A 102 2.089 30.378 36.366 1.00 26.35 AATOM 5740 CZ PHE A 102 2.044 29.187 35.648 1.00 26.32 A ATOM 5741 C PHEA 102 4.896 34.401 32.862 1.00 28.66 A ATOM 5742 O PHE A 102 6.02034.328 32.366 1.00 28.59 A ATOM 5743 N PRO A 103 4.353 35.572 33.2281.00 29.73 A ATOM 5744 CD PRO A 103 2.973 35.797 33.697 1.00 29.81 AATOM 5745 CA PRO A 103 5.059 36.846 33.070 1.00 30.81 A ATOM 5746 CB PROA 103 3.927 37.865 33.132 1.00 30.54 A ATOM 5747 CG PRO A 103 3.01237.251 34.137 1.00 30.22 A ATOM 5748 C PRO A 103 6.087 37.050 34.1831.00 31.87 A ATOM 5749 O PRO A 103 5.896 37.883 35.069 1.00 31.89 A ATOM5750 N TRP A 104 7.173 36.284 34.134 1.00 33.14 A ATOM 5751 CA TRP A 1048.218 36.373 35.147 1.00 34.59 A ATOM 5752 CB TRP A 104 9.315 35.34034.874 1.00 34.65 A ATOM 5753 CG TRP A 104 8.796 33.949 34.643 1.0034.60 A ATOM 5754 CD2 TRP A 104 8.342 33.023 35.639 1.00 34.60 A ATOM5755 CE2 TRP A 104 7.930 31.852 34.965 1.00 34.60 A ATOM 5756 CE3 TRP A104 8.243 33.068 37.038 1.00 34.59 A ATOM 5757 CD1 TRP A 104 8.64433.320 33.440 1.00 34.55 A ATOM 5758 NE1 TRP A 104 8.126 32.060 33.6241.00 34.48 A ATOM 5759 CZ2 TRP A 104 7.427 30.736 35.641 1.00 34.52 AATOM 5760 CZ3 TRP A 104 7.743 31.959 37.709 1.00 34.54 A ATOM 5761 CH2TRP A 104 7.341 30.809 37.009 1.00 34.78 A ATOM 5762 C TRP A 104 8.83737.765 35.207 1.00 35.65 A ATOM 5763 O TRP A 104 9.139 38.270 36.2861.00 35.74 A ATOM 5764 N ALA A 105 9.024 38.379 34.044 1.00 37.02 A ATOM5765 CA ALA A 105 9.612 39.712 33.960 1.00 38.45 A ATOM 5766 CB ALA A105 10.630 39.762 32.826 1.00 38.40 A ATOM 5767 C ALA A 105 8.541 40.77633.743 1.00 39.42 A ATOM 5768 O ALA A 105 8.562 41.497 32.744 1.00 39.67A ATOM 5769 N GLU A 106 7.604 40.871 34.677 1.00 40.55 A ATOM 5770 CAGLU A 106 6.536 41.854 34.566 1.00 41.69 A ATOM 5771 CB GLU A 106 5.17841.152 34.484 1.00 41.79 A ATOM 5772 CG GLU A 106 3.996 42.101 34.3851.00 42.04 A ATOM 5773 CD GLU A 106 4.119 43.062 33.219 1.00 42.17 AATOM 5774 OE1 GLU A 106 4.135 42.600 32.059 1.00 42.24 A ATOM 5775 OE2GLU A 106 4.207 44.282 33.461 1.00 42.30 A ATOM 5776 C GLU A 106 6.54942.817 35.745 1.00 42.38 A ATOM 5777 O GLU A 106 6.252 42.433 36.8771.00 42.50 A ATOM 5778 N LYS A 107 6.902 44.071 35.471 1.00 43.32 A ATOM5779 CA LYS A 107 6.949 45.105 36.498 1.00 44.17 A ATOM 5780 CB LYS A107 7.501 46.408 35.916 1.00 44.38 A ATOM 5781 CG LYS A 107 9.001 46.57536.067 1.00 44.83 A ATOM 5782 CD LYS A 107 9.773 45.472 35.376 1.0045.12 A ATOM 5783 CE LYS A 107 11.261 45.611 35.654 1.00 45.28 A ATOM5784 NZ LYS A 107 11.534 45.551 37.119 1.00 45.38 A ATOM 5785 C LYS A107 5.573 45.364 37.100 1.00 44.67 A ATOM 5786 O LYS A 107 5.431 45.47738.318 1.00 44.70 A ATOM 5787 N LYS A 108 4.563 45.460 36.240 1.00 45.16A ATOM 5788 CA LYS A 108 3.197 45.701 36.688 1.00 45.71 A ATOM 5789 CBLYS A 108 2.268 45.869 35.483 1.00 45.85 A ATOM 5790 CG LYS A 108 2.68646.978 34.531 1.00 46.17 A ATOM 5791 CD LYS A 108 1.639 47.224 33.4551.00 46.42 A ATOM 5792 CE LYS A 108 1.458 46.017 32.549 1.00 46.68 AATOM 5793 NZ LYS A 108 0.371 46.242 31.554 1.00 46.81 A ATOM 5794 C LYSA 108 2.731 44.533 37.551 1.00 46.00 A ATOM 5795 O LYS A 108 2.29643.501 37.038 1.00 45.89 A ATOM 5796 N GLN A 109 2.825 44.704 38.8651.00 46.38 A ATOM 5797 CA GLN A 109 2.438 43.660 39.809 1.00 46.76 AATOM 5798 CB GLN A 109 2.710 44.125 41.242 1.00 47.02 A ATOM 5799 CG GLNA 109 4.150 44.545 41.500 1.00 47.38 A ATOM 5800 CD GLN A 109 5.14843.428 41.243 1.00 47.66 A ATOM 5801 OE1 GLN A 109 5.062 42.353 41.8421.00 47.81 A ATOM 5802 NE2 GLN A 109 6.105 43.679 40.350 1.00 47.68 AATOM 5803 C GLN A 109 0.977 43.252 39.674 1.00 46.90 A ATOM 5804 O GLN A109 0.627 42.091 39.890 1.00 46.97 A ATOM 5805 N ASP A 110 0.127 44.20939.315 1.00 47.00 A ATOM 5806 CA ASP A 110 −1.301 43.948 39.159 1.0047.06 A ATOM 5807 CB ASP A 110 −2.046 45.251 38.853 1.00 47.31 A ATOM5808 CG ASP A 110 −1.945 46.256 39.982 1.00 47.59 A ATOM 5809 OD1 ASP A110 −2.246 45.881 41.136 1.00 47.70 A ATOM 5810 OD2 ASP A 110 −1.57147.419 39.717 1.00 47.82 A ATOM 5811 C ASP A 110 −1.584 42.926 38.0631.00 46.90 A ATOM 5812 O ASP A 110 −2.203 41.891 38.314 1.00 46.87 AATOM 5813 N VAL A 111 −1.127 43.220 36.850 1.00 46.72 A ATOM 5814 CA VALA 111 −1.338 42.326 35.719 1.00 46.57 A ATOM 5815 CB VAL A 111 −0.91842.999 34.391 1.00 46.71 A ATOM 5816 CG1 VAL A 111 0.588 43.192 34.3571.00 46.96 A ATOM 5817 CG2 VAL A 111 −1.378 42.160 33.213 1.00 46.81 AATOM 5818 C VAL A 111 −0.550 41.029 35.894 1.00 46.33 A ATOM 5819 O VALA 111 −0.967 39.970 35.426 1.00 46.33 A ATOM 5820 N LYS A 112 0.58841.117 36.573 1.00 45.98 A ATOM 5821 CA LYS A 112 1.427 39.949 36.8101.00 45.58 A ATOM 5822 CB LYS A 112 2.772 40.383 37.397 1.00 45.70 AATOM 5823 CG LYS A 112 3.753 39.245 37.630 1.00 45.79 A ATOM 5824 CD LYSA 112 5.070 39.765 38.187 1.00 45.95 A ATOM 5825 CE LYS A 112 6.08738.646 38.340 1.00 45.99 A ATOM 5826 NZ LYS A 112 5.582 37.571 39.2371.00 46.23 A ATOM 5827 C LYS A 112 0.732 38.985 37.768 1.00 45.31 A ATOM5828 O LYS A 112 0.597 37.793 37.481 1.00 45.18 A ATOM 5829 N GLU A 1130.290 39.515 38.904 1.00 44.80 A ATOM 5830 CA GLU A 113 −0.390 38.71839.920 1.00 44.37 A ATOM 5831 CB GLU A 113 −0.817 39.615 41.089 1.0044.56 A ATOM 5832 CG GLU A 113 −1.246 38.872 42.346 1.00 44.72 A ATOM5833 CD GLU A 113 −0.069 38.326 43.135 1.00 44.84 A ATOM 5834 OE1 GLU A113 0.653 37.451 42.611 1.00 44.74 A ATOM 5835 OE2 GLU A 113 0.13838.780 44.281 1.00 44.95 A ATOM 5836 C GLU A 113 −1.620 38.044 39.3161.00 43.91 A ATOM 5837 O GLU A 113 −1.907 36.878 39.594 1.00 43.88 AATOM 5838 N GLN A 114 −2.343 38.789 38.486 1.00 43.23 A ATOM 5839 CA GLNA 114 −3.545 38.276 37.843 1.00 42.55 A ATOM 5840 CB GLN A 114 −4.24339.392 37.063 1.00 43.01 A ATOM 5841 CG GLN A 114 −5.502 38.952 36.3301.00 43.48 A ATOM 5842 CD GLN A 114 −6.660 38.643 37.266 1.00 43.87 AATOM 5843 OE1 GLN A 114 −7.716 38.182 36.831 1.00 44.27 A ATOM 5844 NE2GLN A 114 −6.469 38.902 38.556 1.00 44.00 A ATOM 5845 C GLN A 114 −3.24137.115 36.902 1.00 41.82 A ATOM 5846 O GLN A 114 −3.862 36.058 36.9931.00 41.68 A ATOM 5847 N MET A 115 −2.287 37.318 35.999 1.00 40.95 AATOM 5848 CA MET A 115 −1.914 36.286 35.039 1.00 40.08 A ATOM 5849 CBMET A 115 −0.823 36.806 34.096 1.00 40.62 A ATOM 5850 CG MET A 115−1.283 37.947 33.197 1.00 41.32 A ATOM 5851 SD MET A 115 −0.084 38.39631.912 1.00 42.25 A ATOM 5852 CE MET A 115 0.892 39.641 32.771 1.0042.06 A ATOM 5853 C MET A 115 −1.451 34.995 35.711 1.00 39.18 A ATOM5854 O MET A 115 −1.750 33.899 35.233 1.00 38.94 A ATOM 5855 N PHE A 116−0.723 35.120 36.817 1.00 38.04 A ATOM 5856 CA PHE A 116 −0.246 33.94337.535 1.00 37.08 A ATOM 5857 CB PHE A 116 0.632 34.347 38.725 1.0036.65 A ATOM 5858 CG PHE A 116 2.104 34.250 38.453 1.00 36.16 A ATOM5859 CD1 PHE A 116 2.707 35.072 37.509 1.00 36.15 A ATOM 5860 CD2 PHE A116 2.887 33.323 39.130 1.00 36.09 A ATOM 5861 CE1 PHE A 116 4.07034.970 37.241 1.00 36.00 A ATOM 5862 CE2 PHE A 116 4.250 33.213 38.8701.00 36.03 A ATOM 5863 CZ PHE A 116 4.841 34.038 37.923 1.00 36.03 AATOM 5864 C PHE A 116 −1.406 33.087 38.033 1.00 36.66 A ATOM 5865 O PHEA 116 −1.454 31.882 37.782 1.00 36.40 A ATOM 6152 N TYR A 152 13.39917.626 33.588 1.00 17.13 A ATOM 6153 CA TYR A 152 12.704 18.883 33.3521.00 16.94 A ATOM 6154 CB TYR A 152 12.549 19.144 31.854 1.00 17.23 AATOM 6155 CG TYR A 152 12.463 20.619 31.522 1.00 17.59 A ATOM 6156 CD1TYR A 152 13.414 21.519 32.010 1.00 17.83 A ATOM 6157 CE1 TYR A 15213.368 22.871 31.673 1.00 18.02 A ATOM 6158 CD2 TYR A 152 11.459 21.11130.693 1.00 17.66 A ATOM 6159 CE2 TYR A 152 11.407 22.460 30.349 1.0017.94 A ATOM 6160 CZ TYR A 152 12.363 23.331 30.837 1.00 18.06 A ATOM6161 OH TYR A 152 12.339 24.652 30.461 1.00 18.13 A ATOM 6162 C TYR A152 11.342 18.931 34.031 1.00 17.03 A ATOM 6163 O TYR A 152 10.89319.996 34.459 1.00 16.79 A ATOM 6164 N TRP A 153 10.684 17.780 34.1271.00 16.68 A ATOM 6165 CA TRP A 153 9.391 17.714 34.782 1.00 16.70 AATOM 6166 CB TRP A 153 8.792 16.311 34.662 1.00 17.07 A ATOM 6167 CG TRPA 153 7.822 16.001 35.761 1.00 18.05 A ATOM 6168 CD2 TRP A 153 6.61516.708 36.066 1.00 18.42 A ATOM 6169 CE2 TRP A 153 6.049 16.095 37.2061.00 18.78 A ATOM 6170 CE3 TRP A 153 5.956 17.800 35.488 1.00 18.93 AATOM 6171 CD1 TRP A 153 7.936 15.014 36.699 1.00 18.52 A ATOM 6172 NE1TRP A 153 6.874 15.065 37.570 1.00 18.65 A ATOM 6173 CZ2 TRP A 153 4.85216.540 37.781 1.00 18.98 A ATOM 6174 CZ3 TRP A 153 4.761 18.245 36.0631.00 19.09 A ATOM 6175 CH2 TRP A 153 4.225 17.613 37.198 1.00 18.95 AATOM 6176 C TRP A 153 9.578 18.055 36.253 1.00 16.19 A ATOM 6177 O TRP A153 8.844 18.868 36.804 1.00 16.11 A ATOM 6178 N GLU A 154 10.571 17.42936.879 1.00 15.99 A ATOM 6179 CA GLU A 154 10.850 17.652 38.301 1.0015.99 A ATOM 6180 CB GLU A 154 11.985 16.725 38.759 1.00 16.41 A ATOM6181 CG GLU A 154 12.159 16.644 40.282 1.00 17.45 A ATOM 6182 CD GLU A154 12.954 17.795 40.864 1.00 17.87 A ATOM 6183 OE1 GLU A 154 12.89518.000 42.103 1.00 18.47 A ATOM 6184 OE2 GLU A 154 13.648 18.489 40.0931.00 18.04 A ATOM 6185 C GLU A 154 11.208 19.112 38.564 1.00 15.58 AATOM 6186 O GLU A 154 10.793 19.697 39.568 1.00 15.32 A ATOM 6187 N ILEA 155 11.973 19.694 37.647 1.00 14.97 A ATOM 6188 CA ILE A 155 12.39121.088 37.747 1.00 14.96 A ATOM 6189 CB ILE A 155 13.460 21.401 36.6651.00 14.64 A ATOM 6190 CG2 ILE A 155 13.621 22.906 36.479 1.00 14.51 AATOM 6191 CG1 ILE A 155 14.779 20.722 37.054 1.00 14.76 A ATOM 6192 CD1ILE A 155 15.871 20.787 35.989 1.00 14.27 A ATOM 6193 C ILE A 155 11.20722.044 37.609 1.00 15.18 A ATOM 6194 O ILE A 155 11.032 22.952 38.4251.00 15.10 A ATOM 6195 N CYS A 156 10.394 21.840 36.574 1.00 15.13 AATOM 6196 CA CYS A 156 9.225 22.688 36.351 1.00 15.67 A ATOM 6197 CB CYSA 156 8.573 22.365 34.998 1.00 15.61 A ATOM 6198 SG CYS A 156 9.51922.879 33.537 1.00 16.74 A ATOM 6199 C CYS A 156 8.175 22.557 37.4621.00 15.81 A ATOM 6200 O CYS A 156 7.612 23.558 37.904 1.00 15.91 A ATOM6201 N SER A 157 7.904 21.331 37.905 1.00 15.84 A ATOM 6202 CA SER A 1576.908 21.113 38.954 1.00 16.04 A ATOM 6203 CB SER A 157 6.614 19.61439.117 1.00 15.82 A ATOM 6204 OG SER A 157 7.799 18.879 39.353 1.0015.23 A ATOM 6205 C SER A 157 7.375 21.713 40.279 1.00 16.34 A ATOM 6206O SER A 157 6.566 22.205 41.075 1.00 16.25 A ATOM 6207 N THR A 158 8.68121.678 40.519 1.00 16.57 A ATOM 6208 CA THR A 158 9.218 22.252 41.7501.00 17.18 A ATOM 6209 CB THR A 158 10.756 22.149 41.796 1.00 17.24 AATOM 6210 OG1 THR A 158 11.129 20.790 42.058 1.00 17.94 A ATOM 6211 CG2THR A 158 11.324 23.039 42.895 1.00 17.40 A ATOM 6212 C THR A 158 8.80723.721 41.862 1.00 17.28 A ATOM 6213 O THR A 158 8.266 24.154 42.8841.00 17.37 A ATOM 6214 N THR A 159 9.056 24.484 40.805 1.00 17.51 A ATOM6215 CA THR A 159 8.705 25.900 40.790 1.00 17.92 A ATOM 6216 CB THR A159 9.303 26.594 39.543 1.00 17.65 A ATOM 6217 OG1 THR A 159 10.73026.596 39.653 1.00 17.96 A ATOM 6218 CG2 THR A 159 8.812 28.033 39.4211.00 18.36 A ATOM 6219 C THR A 159 7.193 26.107 40.836 1.00 17.91 A ATOM6220 O THR A 159 6.702 26.981 41.554 1.00 18.18 A ATOM 6221 N LEU A 1606.446 25.307 40.084 1.00 18.04 A ATOM 6222 CA LEU A 160 4.995 25.44840.098 1.00 18.10 A ATOM 6223 CB LEU A 160 4.350 24.485 39.102 1.0018.30 A ATOM 6224 CG LEU A 160 4.599 24.829 37.627 1.00 18.44 A ATOM6225 CD1 LEU A 160 3.998 23.744 36.741 1.00 18.61 A ATOM 6226 CD2 LEU A160 3.995 26.185 37.298 1.00 18.31 A ATOM 6227 C LEU A 160 4.445 25.19041.500 1.00 18.29 A ATOM 6228 O LEU A 160 3.524 25.874 41.939 1.00 18.04A ATOM 6229 N LEU A 161 5.014 24.209 42.199 1.00 18.58 A ATOM 6230 CALEU A 161 4.562 23.867 43.554 1.00 18.65 A ATOM 6231 CB LEU A 161 5.28822.617 44.061 1.00 18.76 A ATOM 6232 CG LEU A 161 4.830 21.269 43.4941.00 18.94 A ATOM 6233 CD1 LEU A 161 5.881 20.206 43.761 1.00 18.87 AATOM 6234 CD2 LEU A 161 3.494 20.881 44.115 1.00 18.81 A ATOM 6235 C LEUA 161 4.769 25.009 44.545 1.00 18.70 A ATOM 6236 O LEU A 161 4.10025.078 45.580 1.00 18.70 A ATOM 6237 N VAL A 162 5.713 25.892 44.2421.00 18.91 A ATOM 6238 CA VAL A 162 5.982 27.038 45.111 1.00 19.05 AATOM 6239 CB VAL A 162 7.268 27.775 44.679 1.00 18.98 A ATOM 6240 CG1VAL A 162 7.376 29.108 45.403 1.00 19.21 A ATOM 6241 CG2 VAL A 162 8.48526.911 44.990 1.00 18.86 A ATOM 6242 C VAL A 162 4.807 28.012 45.0791.00 19.45 A ATOM 6243 O VAL A 162 4.496 28.669 46.076 1.00 19.46 A ATOM6244 N PHE A 163 4.144 28.096 43.932 1.00 19.57 A ATOM 6245 CA PHE A 1633.013 28.998 43.797 1.00 20.03 A ATOM 6246 CB PHE A 163 3.087 29.73442.458 1.00 20.31 A ATOM 6247 CG PHE A 163 4.337 30.550 42.291 1.0020.50 A ATOM 6248 CD1 PHE A 163 5.466 29.999 41.696 1.00 20.62 A ATOM6249 CD2 PHE A 163 4.403 31.856 42.771 1.00 20.68 A ATOM 6250 CE1 PHE A163 6.644 30.732 41.581 1.00 20.55 A ATOM 6251 CE2 PHE A 163 5.57832.598 42.661 1.00 20.66 A ATOM 6252 CZ PHE A 163 6.701 32.032 42.0641.00 20.63 A ATOM 6253 C PHE A 163 1.669 28.302 43.933 1.00 20.28 A ATOM6254 O PHE A 163 0.664 28.948 44.218 1.00 20.48 A ATOM 6528 N THR A 19716.338 29.399 46.423 1.00 26.20 A ATOM 6529 CA THR A 197 15.751 30.60945.863 1.00 25.74 A ATOM 6530 CB THR A 197 16.490 31.036 44.577 1.0025.61 A ATOM 6531 OG1 THR A 197 16.472 29.955 43.637 1.00 25.05 A ATOM6532 CG2 THR A 197 17.930 31.404 44.885 1.00 25.60 A ATOM 6533 C THR A197 14.275 30.422 45.534 1.00 25.48 A ATOM 6534 O THR A 197 13.77929.297 45.478 1.00 25.55 A ATOM 6535 N LYS A 198 13.579 31.533 45.3211.00 25.39 A ATOM 6536 CA LYS A 198 12.158 31.503 44.987 1.00 25.33 AATOM 6537 CB LYS A 198 11.588 32.923 44.977 1.00 25.43 A ATOM 6538 CGLYS A 198 10.103 32.992 44.646 1.00 25.92 A ATOM 6539 CD LYS A 198 9.61434.427 44.597 1.00 26.17 A ATOM 6540 CE LYS A 198 8.186 34.502 44.0891.00 26.49 A ATOM 6541 NZ LYS A 198 7.712 35.915 43.956 1.00 26.69 AATOM 6542 C LYS A 198 11.943 30.855 43.621 1.00 25.18 A ATOM 6543 O LYSA 198 11.110 29.962 43.473 1.00 24.95 A ATOM 6544 N LEU A 199 12.69931.313 42.628 1.00 25.13 A ATOM 6545 CA LEU A 199 12.595 30.781 41.2701.00 25.12 A ATOM 6546 CB LEU A 199 12.408 31.930 40.275 1.00 25.36 AATOM 6547 CG LEU A 199 10.969 32.324 39.926 1.00 25.73 A ATOM 6548 CD1LEU A 199 10.105 32.362 41.171 1.00 25.91 A ATOM 6549 CD2 LEU A 19910.981 33.665 39.212 1.00 25.98 A ATOM 6550 C LEU A 199 13.812 29.95240.870 1.00 25.09 A ATOM 6551 O LEU A 199 14.823 29.989 41.603 1.0024.71 A ATOM 6552 OXT LEU A 199 13.742 29.281 39.817 1.00 24.81 A ATOM6613 N1 GSH H 200 14.696 30.844 25.962 1.00 23.65 H ATOM 6614 CA1 GSH H200 16.039 31.001 26.524 1.00 23.55 H ATOM 6615 C1 GSH H 200 16.54229.694 27.171 1.00 23.17 H ATOM 6616 O11 GSH H 200 15.739 28.768 27.3961.00 22.46 H ATOM 6617 O12 GSH H 200 17.802 29.693 27.562 1.00 22.86 HATOM 6618 CB1 GSH H 200 15.985 32.066 27.622 1.00 23.81 H ATOM 6619 CG1GSH H 200 15.892 33.498 27.090 1.00 24.34 H ATOM 6620 CD1 GSH H 20015.490 34.394 28.280 1.00 23.98 H ATOM 6621 OE1 GSH H 200 14.442 35.01528.215 1.00 24.41 H ATOM 6622 N2 GSH H 200 16.359 34.466 29.315 1.0024.28 H ATOM 6623 CA2 GSH H 200 16.110 35.405 30.441 1.00 24.46 H ATOM6624 C2 GSH H 200 16.959 36.558 30.276 1.00 24.90 H ATOM 6625 O2 GSH H200 18.145 36.447 29.952 1.00 24.83 H ATOM 6626 CB2 GSH H 200 16.49534.762 31.809 1.00 24.14 H ATOM 6627 SG2 GSH H 200 15.212 33.684 32.5291.00 23.62 H ATOM 6628 N3 GSH H 200 16.418 37.764 30.605 1.00 25.69 HATOM 6629 CA3 GSH H 200 17.234 39.007 30.688 1.00 26.56 H ATOM 6630 C3GSH H 200 16.858 39.970 29.572 1.00 27.05 H ATOM 6631 O31 GSH H 20017.544 41.013 29.478 1.00 27.21 H ATOM 6632 O32 GSH H 200 15.926 39.64728.800 1.00 27.38 H ATOM 6708 C1 U44 X 201 12.551 37.412 34.770 1.0051.36 X ATOM 6709 C2 U44 X 201 12.942 38.049 36.088 1.00 51.45 X ATOM6710 C3 U44 X 201 13.074 36.818 37.021 1.00 51.46 X ATOM 6711 C4 U44 X201 13.773 35.785 36.065 1.00 51.25 X ATOM 6712 C5 U44 X 201 13.86236.633 34.758 1.00 51.32 X ATOM 6713 C7 U44 X 201 14.906 37.744 34.8901.00 51.38 X ATOM 6714 O6 U44 X 201 14.219 38.627 35.787 1.00 51.43 XATOM 6715 C14 U44 X 201 13.023 34.496 35.785 1.00 50.82 X ATOM 6716 C16U44 X 201 13.358 33.226 36.116 1.00 50.17 X ATOM 6717 C18 U44 X 20112.548 31.983 35.806 1.00 49.75 X ATOM 6718 C20 U44 X 201 12.422 31.71134.291 1.00 49.34 X ATOM 6719 C21 U44 X 201 11.452 30.558 33.949 1.0048.88 X ATOM 6720 C24 U44 X 201 12.111 29.171 34.031 1.00 48.50 X ATOM6721 C27 U44 X 201 11.176 28.042 33.569 1.00 48.26 X ATOM 6722 C30 U44 X201 11.730 26.655 33.911 1.00 47.93 X ATOM 6723 O36 U44 X 201 11.25532.146 36.348 1.00 49.97 X ATOM 6724 C39 U44 X 201 13.871 37.120 38.3261.00 51.81 X ATOM 6725 C41 U44 X 201 13.309 36.423 39.545 1.00 52.19 XATOM 6726 C44 U44 X 201 12.673 36.957 40.612 1.00 52.52 X ATOM 6727 C46U44 X 201 12.354 38.413 40.860 1.00 52.74 X ATOM 6728 C48 U44 X 20111.089 38.600 41.702 1.00 52.91 X ATOM 6729 C51 U44 X 201 10.411 39.95341.420 1.00 53.03 X ATOM 6730 C54 U44 X 201 8.878 39.832 41.396 1.0053.12 X ATOM 6731 O57 U44 X 201 8.298 41.019 41.144 1.00 53.23 X ATOM6732 O58 U44 X 201 8.266 38.823 41.572 1.00 53.07 X ATOM 6734 CA + 2 CA2M 901 9.824 26.883 22.168 1.00 37.63 M ATOM 6747 OH2 WAT S 53 10.72026.574 23.734 1.00 13.42 S ATOM 6748 OH2 WAT S 54 8.700 27.621 24.8671.00 30.29 S ATOM 6749 OH2 WAT S 55 11.193 25.711 20.926 1.00 38.39 SATOM 6750 OH2 WAT S 56 8.649 29.181 22.554 1.00 40.32 S ATOM 6751 OH2WAT S 57 8.686 24.965 22.598 1.00 24.31 S ATOM 6753 OH2 WAT S 59 12.60927.997 22.910 1.00 26.01 S ATOM 6754 OH2 WAT S 60 16.147 26.525 24.4461.00 13.92 S ATOM 6805 OH2 WAT S 119 15.889 24.704 33.708 1.00 12.20 SATOM 6817 OH2 WAT S 131 21.842 34.840 24.519 1.00 17.76 S ATOM 6831 OH2WAT S 145 13.761 25.970 37.415 1.00 14.51 S ATOM 6838 OH2 WAT S 15219.797 31.378 26.404 1.00 15.01 S ATOM 6840 OH2 WAT S 154 17.705 34.24422.558 1.00 19.55 S ATOM 6862 OH2 WAT S 176 15.045 34.087 23.449 1.0022.78 S ATOM 6865 OH2 WAT S 179 24.231 27.246 21.186 1.00 17.23 S ATOM6868 OH2 WAT S 182 15.019 25.681 30.985 1.00 20.42 S ATOM 6880 OH2 WAT S194 18.957 28.395 43.148 1.00 25.25 S ATOM 6884 OH2 WAT S 198 29.52431.402 30.656 1.00 21.38 S ATOM 6891 OH2 WAT S 205 12.982 24.357 39.3971.00 27.06 S ATOM 6911 OH2 WAT S 225 20.243 26.057 41.600 1.00 17.45 SATOM 6915 OH2 WAT S 229 13.072 28.340 28.775 1.00 23.00 S ATOM 6920 OH2WAT S 234 14.180 35.687 21.027 1.00 19.10 S ATOM 6925 OH2 WAT S 23916.432 26.840 45.110 1.00 20.16 S ATOM 6963 OH2 WAT S 277 9.688 38.33046.556 1.00 22.33 S ATOM 6971 OH2 WAT S 285 14.267 37.710 28.281 1.0027.08 S ATOM 6979 OH2 WAT S 293 14.265 21.922 40.759 1.00 26.98 S ATOM7003 OH2 WAT S 318 14.285 33.826 42.961 1.00 21.76 S ATOM 7004 OH2 WAT S319 18.057 40.943 23.782 1.00 35.39 S ATOM 7031 OH2 WAT S 349 17.93435.785 45.678 1.00 28.45 S ATOM 7060 OH2 WAT S 383 19.852 33.145 23.9771.00 20.17 S ATOM 7071 OH2 WAT S 394 11.887 37.040 22.324 1.00 21.27 SATOM 7083 OH2 WAT S 407 13.826 35.564 25.333 1.00 32.89 S ATOM 7091 OH2WAT S 415 12.313 24.839 23.220 1.00 28.21 S ATOM 7128 OH2 WAT S 4544.663 29.761 25.692 1.00 33.93 S ATOM 7130 OH2 WAT S 456 21.062 36.90040.187 1.00 38.49 S ATOM 7141 OH2 WAT S 467 16.347 39.603 43.840 1.0038.49 S ATOM 7172 OH2 WAT S 501 16.867 34.824 43.591 1.00 33.65 S ATOM7178 OH2 WAT S 508 13.919 42.210 21.359 1.00 42.62 S ATOM 7203 OH2 WAT S535 24.768 29.671 36.812 1.00 21.16 S ATOM 7278 OH2 WAT S 624 9.44841.034 37.745 1.00 45.08 S ATOM 7311 OH2 WAT S 661 10.417 43.064 40.5211.00 48.24 S ATOM 7338 OH2 WAT S 690 4.520 39.297 24.898 1.00 35.89 SATOM 7357 OH2 WAT S 710 11.398 29.430 37.336 1.00 55.44 S ATOM 7372 OH2WAT S 725 29.681 36.478 31.530 1.00 46.34 S ATOM 7377 OH2 WAT S 73022.836 45.124 25.173 1.00 37.85 S ATOM 7421 OH2 WAT S 777 9.127 46.64325.394 1.00 40.66 S ATOM 7479 OH2 WAT S 842 17.602 38.997 20.277 1.0032.58 S ATOM 7534 OH2 WAT S 900 16.041 43.445 43.323 1.00 38.46 S ATOM7540 OH2 WAT S 906 21.141 36.590 45.196 1.00 37.28 S ATOM 7541 OH2 WAT S907 25.332 34.472 44.401 1.00 47.03 S ATOM 7551 OH2 WAT S 917 16.85444.879 23.884 1.00 42.35 S ATOM 7554 OH2 WAT S 920 8.757 33.269 28.0171.00 43.49 S ATOM 7647 OH2 WAT T 22 14.573 42.133 41.410 1.00 38.47 TATOM 7652 OH2 WAT T 27 19.585 45.803 29.005 1.00 44.65 T ATOM 7655 OH2WAT T 30 17.572 36.979 22.241 1.00 37.46 T ATOM 7658 OH2 WAT T 35 6.94039.912 44.003 1.00 34.76 T

TABLE 6 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with magnesium, glutathione and9,11-dideoxy-9α,11α- epoxymethanoprostaglandine F_(2α)(U44) ATOM 4966 NTYR A 8 −24.963 2.816 34.571 1.00 17.22 A N ATOM 4967 CA TYR A 8 −23.5422.548 34.744 1.00 17.23 A C ATOM 4968 CB TYR A 8 −22.782 3.882 34.8161.00 18.03 A C ATOM 4969 CG TYR A 8 −21.275 3.759 34.770 1.00 16.45 A CATOM 4970 CD1 TYR A 8 −20.632 3.243 33.642 1.00 15.64 A C ATOM 4971 CE1TYR A 8 −19.248 3.117 33.595 1.00 15.32 A C ATOM 4972 CD2 TYR A 8−20.491 4.152 35.854 1.00 15.73 A C ATOM 4973 CE2 TYR A 8 −19.101 4.03235.821 1.00 16.61 A C ATOM 4974 CZ TYR A 8 −18.486 3.511 34.688 1.0015.90 A C ATOM 4975 OH TYR A 8 −17.116 3.369 34.652 1.00 14.22 A O ATOM4976 C TYR A 8 −23.334 1.757 36.033 1.00 18.22 A C ATOM 4977 O TYR A 8−24.286 1.500 36.765 1.00 18.88 A O ATOM 4978 N PHE A 9 −22.090 1.36536.297 1.00 19.45 A N ATOM 4979 CA PHE A 9 −21.755 0.631 37.511 1.0018.46 A C ATOM 4980 CB PHE A 9 −20.326 0.086 37.442 1.00 20.61 A C ATOM4981 CG PHE A 9 −20.127 −0.989 36.416 1.00 21.63 A C ATOM 4982 CD1 PHE A9 −19.215 −0.817 35.380 1.00 23.34 A C ATOM 4983 CD2 PHE A 9 −20.830−2.184 36.497 1.00 23.29 A C ATOM 4984 CE1 PHE A 9 −19.003 −1.824 34.4391.00 23.36 A C ATOM 4985 CE2 PHE A 9 −20.627 −3.197 35.564 1.00 23.79 AC ATOM 4986 CZ PHE A 9 −19.710 −3.016 34.531 1.00 24.43 A C ATOM 4987 CPHE A 9 −21.844 1.610 38.669 1.00 19.26 A C ATOM 4988 O PHE A 9 −22.0252.812 38.457 1.00 18.28 A O ATOM 4989 N ASN A 10 −21.720 1.102 39.8921.00 19.26 A N ATOM 4990 CA ASN A 10 −21.768 1.967 41.062 1.00 20.39 A CATOM 4991 CB ASN A 10 −22.307 1.229 42.289 1.00 19.56 A C ATOM 4992 CGASN A 10 −22.172 2.053 43.558 1.00 20.32 A C ATOM 4993 OD1 ASN A 10−22.514 3.239 43.580 1.00 20.34 A O ATOM 4994 ND2 ASN A 10 −21.675 1.43244.618 1.00 19.12 A N ATOM 4995 C ASN A 10 −20.382 2.503 41.374 1.0020.96 A C ATOM 4996 O ASN A 10 −19.672 1.971 42.228 1.00 20.75 A O ATOM4997 N MET A 11 −19.998 3.547 40.651 1.00 21.28 A N ATOM 4998 CA MET A11 −18.712 4.202 40.837 1.00 21.14 A C ATOM 4999 CB MET A 11 −17.5583.255 40.479 1.00 24.46 A C ATOM 5000 CG MET A 11 −17.593 2.644 39.0971.00 28.37 A C ATOM 5001 SD MET A 11 −16.405 1.269 38.962 1.00 31.57 A SATOM 5002 CE MET A 11 −17.463 −0.102 39.381 1.00 33.95 A C ATOM 5003 CMET A 11 −18.690 5.449 39.971 1.00 17.84 A C ATOM 5004 O MET A 11−19.542 5.614 39.102 1.00 17.49 A O ATOM 5005 N ARG A 12 −17.747 6.34640.230 1.00 15.79 A N ATOM 5006 CA ARG A 12 −17.652 7.567 39.440 1.0014.18 A C ATOM 5007 CB ARG A 12 −16.607 8.512 40.040 1.00 13.02 A C ATOM5008 CG ARG A 12 −16.888 8.917 41.491 1.00 15.40 A C ATOM 5009 CD ARG A12 −15.857 9.928 41.986 1.00 14.27 A C ATOM 5010 NE ARG A 12 −14.4889.425 41.848 1.00 15.20 A N ATOM 5011 CZ ARG A 12 −13.945 8.494 42.6271.00 14.91 A C ATOM 5012 NH1 ARG A 12 −14.649 7.957 43.613 1.00 15.94 AN ATOM 5013 NH2 ARG A 2 −12.700 8.094 42.416 1.00 14.17 A N ATOM 5014 CARG A 12 −17.258 7.170 38.020 1.00 14.06 A C ATOM 5015 O ARG A 12−18.014 7.373 37.076 1.00 12.72 A O ATOM 5016 N GLY A 13 −16.067 6.59837.889 1.00 13.50 A N ATOM 5017 CA GLY A 13 −15.581 6.151 36.598 1.0013.43 A C ATOM 5018 C GLY A 13 −15.880 7.031 35.397 1.00 11.86 A C ATOM5019 O GLY A 13 −15.654 8.240 35.420 1.00 10.45 A O ATOM 5020 N ARG A 14−16.398 6.406 34.343 1.00 11.37 A N ATOM 5021 CA ARG A 14 −16.708 7.10033.096 1.00 12.46 A C ATOM 5022 CB ARG A 14 −16.606 6.111 31.928 1.0011.33 A C ATOM 5023 CG ARG A 14 −15.177 5.691 31.628 1.00 13.46 A C ATOM5024 CD ARG A 14 −15.077 4.572 30.606 1.00 17.48 A C ATOM 5025 NE ARG A14 −13.738 4.519 30.019 1.00 20.64 A N ATOM 5026 CZ ARG A 14 −12.8903.499 30.132 1.00 22.84 A C ATOM 5027 NH1 ARG A 14 −13.224 2.410 30.8171.00 23.14 A N ATOM 5028 NH2 ARG A 14 −11.696 3.575 29.559 1.00 23.88 AN ATOM 5029 C ARG A 14 −18.058 7.809 33.049 1.00 11.90 A C ATOM 5030 OARG A 14 −18.353 8.511 32.087 1.00 12.49 A O ATOM 5031 N ALA A 15−18.871 7.637 34.084 1.00 12.15 A N ATOM 5032 CA ALA A 15 −20.190 8.26334.118 1.00 12.60 A C ATOM 5033 CB ALA A 15 −21.206 7.305 34.762 1.0013.45 A C ATOM 5034 C ALA A 15 −20.199 9.592 34.866 1.00 11.68 A C ATOM5035 O ALA A 15 −21.085 10.423 34.658 1.00 11.89 A O ATOM 5036 N GLU A16 −19.209 9.795 35.727 1.00 13.81 A N ATOM 5037 CA GLU A 16 −19.14111.007 36.534 1.00 13.28 A C ATOM 5038 CB GLU A 16 −17.877 10.986 37.3991.00 12.67 A C ATOM 5039 CG GLU A 16 −17.971 11.841 38.672 1.00 13.36 AC ATOM 5040 CD GLU A 16 −19.146 11.457 39.575 1.00 13.41 A C ATOM 5041OE1 GLU A 16 −19.695 10.345 39.422 1.00 12.47 A O ATOM 5042 OE2 GLU A 16−19.512 12.266 40.452 1.00 14.67 A O ATOM 5043 C GLU A 16 −19.216 12.31435.748 1.00 13.25 A C ATOM 5044 O GLU A 16 −19.903 13.245 36.167 1.0011.55 A O ATOM 5045 N ILE A 17 −18.521 12.393 34.614 1.00 12.65 A N ATOM5046 CA ILE A 17 −18.549 13.621 33.823 1.00 12.45 A C ATOM 5047 CB ILE A17 −17.659 13.507 32.548 1.00 11.09 A C ATOM 5048 CG2 ILE A 17 −18.15812.384 31.642 1.00 9.92 A C ATOM 5049 CG1 ILE A 17 −17.663 14.836 31.7901.00 11.02 A C ATOM 5050 CD1 ILE A 17 −17.127 16.025 32.594 1.00 13.12 AC ATOM 5051 C ILE A 17 −19.981 13.984 33.430 1.00 12.64 A C ATOM 5052 OILE A 17 −20.348 15.155 33.421 1.00 13.53 A O ATOM 5242 N TRP A 39−24.802 −7.318 35.073 1.00 35.03 A N ATOM 5243 CA TRP A 39 −24.074−6.905 33.874 1.00 33.95 A C ATOM 5244 CB TRP A 39 −22.586 −6.705 34.1931.00 30.71 A C ATOM 5245 G TRP A 39 −21.787 −6.208 33.021 1.00 27.71 A CATOM 5246 CD2 TRP A 39 −22.182 −5.206 32.072 1.00 26.24 A C ATOM 5247CE2 TRP A 39 −21.134 −5.085 31.130 1.00 27.24 A C ATOM 5248 CE3 TRP A 39−23.319 −4.401 31.925 1.00 25.00 A C ATOM 5249 CD1 TRP A 39 −20.549−6.637 32.630 1.00 28.16 A C ATOM 5250 NE1 TRP A 39 −20.152 −5.96931.493 1.00 28.63 A N ATOM 5251 CZ2 TRP A 39 −21.191 −4.191 30.054 1.0026.14 A C ATOM 5252 CZ3 TRP A 39 −23.377 −3.511 30.850 1.00 24.88 A CATOM 5253 CH2 TRP A 39 −22.318 −3.416 29.931 1.00 25.30 A C ATOM 5254 CTRP A 39 −24.217 −7.861 32.683 1.00 34.33 A C ATOM 5255 O TRP A 39−24.633 −7.451 31.600 1.00 34.30 A O ATOM 5256 N PRO A 40 −23.880 −9.14932.869 1.00 35.19 A N ATOM 5257 CD PRO A 40 −23.513 −9.824 34.128 1.0035.28 A C ATOM 5258 CA PRO A 40 −23.985 −10.120 31.775 1.00 35.54 A CATOM 5259 CB PRO A 40 −23.906 −11.460 32.499 1.00 36.12 A C ATOM 5260 CGPRO A 40 −22.984 −11.156 33.638 1.00 36.50 A C ATOM 5261 C PRO A 40−25.259 −9.985 30.946 1.00 35.56 A C ATOM 5262 O PRO A 40 −25.200 −9.82429.727 1.00 36.61 A O ATOM 5263 N GLU A 41 −26.406 −10.043 31.614 1.0034.82 A N ATOM 5264 CA GLU A 41 −27.693 −9.942 30.935 1.00 35.20 A CATOM 5265 CB GLU A 41 −28.833 −10.189 31.931 1.00 37.14 A C ATOM 5266 CGGLU A 41 −30.221 −10.044 31.328 1.00 41.54 A C ATOM 5267 CD GLU A 41−30.489 −11.046 30.219 1.00 44.14 A C ATOM 5268 OE1 GLU A 41 −31.529−10.915 29.536 1.00 46.32 A O ATOM 5269 OE2 GLU A 41 −29.665 −11.96730.030 1.00 45.36 A O ATOM 5270 C GLU A 41 −27.911 −8.603 30.237 1.0033.75 A C ATOM 5271 O GLU A 41 −28.460 −8.553 29.135 1.00 34.40 A O ATOM5272 N ILE A 42 −27.483 −7.521 30.880 1.00 31.53 A N ATOM 5273 CA ILE A42 −27.648 −6.181 30.322 1.00 28.99 A C ATOM 5274 CB ILE A 42 −27.401−5.106 31.402 1.00 28.48 A C ATOM 5275 CG2 ILE A 42 −27.689 −3.72130.833 1.00 27.91 A C ATOM 5276 CG1 ILE A 42 −28.304 −5.369 32.608 1.0027.61 A C ATOM 5277 CD1 ILE A 42 −27.975 −4.530 33.821 1.00 29.35 A CATOM 5278 C ILE A 42 −26.709 −5.926 29.143 1.00 27.64 A C ATOM 5279 OILE A 42 −27.114 −5.355 28.129 1.00 27.10 A O ATOM 5280 N LYS A 43−25.459 −6.353 29.283 1.00 26.84 A N ATOM 5281 CA LYS A 43 −24.457−6.173 28.237 1.00 27.71 A C ATOM 5282 CB LYS A 43 −23.160 −6.886 28.6291.00 26.22 A C ATOM 5283 CG LYS A 43 −22.062 −6.814 27.579 1.00 23.72 AC ATOM 5284 CD LYS A 43 −20.871 −7.669 27.981 1.00 22.67 A C ATOM 5285CE LYS A 43 −19.747 −7.576 26.965 1.00 23.33 A C ATOM 5286 NZ LYS A 43−19.134 −6.217 26.936 1.00 21.56 A N ATOM 5287 C LYS A 43 −24.940 −6.70826.893 1.00 28.75 A C ATOM 5288 O LYS A 43 −24.719 −6.090 25.852 1.0028.75 A O ATOM 5328 N GLY A 49 −22.268 −3.248 23.763 1.00 15.23 A N ATOM5329 CA GLY A 49 −21.927 −3.903 25.015 1.00 15.04 A C ATOM 5330 C GLY A49 −21.064 −3.144 26.005 1.00 15.33 A C ATOM 5331 O GLY A 49 −20.313−3.754 26.768 1.00 15.11 A O ATOM 5332 N LYS A 50 −21.169 −1.821 26.0071.00 13.57 A N ATOM 5333 CA LYS A 50 −20.380 −1.008 26.926 1.00 14.57 AC ATOM 5334 CB LYS A 50 −19.259 −0.274 26.173 1.00 15.57 A C ATOM 5335CG LYS A 50 −18.310 −1.166 25.391 1.00 18.60 A C ATOM 5336 CD LYS A 50−17.505 −2.069 26.308 1.00 21.95 A C ATOM 5337 CE LYS A 50 −16.603−2.992 25.504 1.00 24.43 A C ATOM 5338 NZ LYS A 50 −15.681 −2.218 24.6311.00 25.99 A N ATOM 5339 C LYS A 50 −21.246 0.030 27.625 1.00 14.42 A CATOM 5340 O LYS A 50 −22.253 0.488 27.081 1.00 14.19 A O ATOM 5341 N ILEA 51 −20.848 0.394 28.840 1.00 14.37 A N ATOM 5342 CA ILE A 51 −21.5531.416 29.597 1.00 14.74 A C ATOM 5343 CB ILE A 51 −22.203 0.840 30.8761.00 15.30 A C ATOM 5344 CG2 ILE A 51 −23.403 −0.008 30.497 1.00 17.79 AC ATOM 5345 CG1 ILE A 51 −21.187 0.020 31.675 1.00 15.08 A C ATOM 5346CD1 ILE A 51 −21.764 −0.585 32.950 1.00 15.84 A C ATOM 5347 C ILE A 51−20.526 2.490 29.949 1.00 14.66 A C ATOM 5348 O ILE A 51 −19.324 2.23229.931 1.00 16.06 A O ATOM 5349 N PRO A 52 −20.982 3.700 30.299 1.0015.26 A N ATOM 5350 CD PRO A 52 −20.083 4.841 30.562 1.00 16.04 A C ATOM5351 CA PRO A 52 −22.379 4.124 30.396 1.00 15.40 A C ATOM 5352 CB PRO A52 −22.276 5.409 31.197 1.00 15.83 A C ATOM 5353 CG PRO A 52 −21.0456.024 30.593 1.00 15.77 A C ATOM 5354 C PRO A 52 −23.101 4.365 29.0801.00 16.83 A C ATOM 5355 O PRO A 52 −22.492 4.484 28.015 1.00 14.90 A OATOM 5356 N ILE A 53 −24.420 4.438 29.188 1.00 17.77 A N ATOM 5357 CAILE A 53 −25.288 4.730 28.067 1.00 18.90 A C ATOM 5358 CB ILE A 53−26.045 3.483 27.563 1.00 20.61 A C ATOM 5359 CG2 ILE A 53 −25.054 2.43527.075 1.00 20.84 A C ATOM 5360 CG1 ILE A 53 −26.938 2.928 28.675 1.0021.82 A C ATOM 5361 CD1 ILE A 53 −27.891 1.842 28.211 1.00 24.03 A CATOM 5362 C ILE A 53 −26.286 5.708 28.662 1.00 18.88 A C ATOM 5363 O ILEA 53 −26.494 5.722 29.878 1.00 18.43 A O ATOM 5423 N HIS A 62 −24.3736.192 23.498 1.00 15.70 A N ATOM 5424 CA HIS A 62 −23.236 5.561 24.1601.00 15.77 A C ATOM 5425 CB HIS A 62 −22.957 4.167 23.568 1.00 15.57 A CATOM 5426 CG HIS A 62 −22.517 4.179 22.134 1.00 14.35 A C ATOM 5427 CD2HIS A 62 −21.358 3.778 21.556 1.00 15.17 A C ATOM 5428 ND1 HIS A 62−23.332 4.598 21.104 1.00 17.10 A N ATOM 5429 CE1 HIS A 62 −22.697 4.45119.953 1.00 14.96 A C ATOM 5430 NE2 HIS A 62 −21.498 3.955 20.200 1.0015.48 A N ATOM 5431 C HIS A 62 −21.988 6.437 24.080 1.00 14.50 A C ATOM5432 O HIS A 62 −22.007 7.489 23.442 1.00 13.29 A O ATOM 5433 N GLN A 63−20.913 5.997 24.734 1.00 13.87 A N ATOM 5434 CA GLN A 63 −19.654 6.74024.764 1.00 12.90 A C ATOM 5435 CB GLN A 63 −19.224 7.137 23.345 1.0012.53 A C ATOM 5436 CG GLN A 63 −18.581 6.001 22.545 1.00 11.52 A C ATOM5437 CD GLN A 63 −17.268 5.533 23.160 1.00 12.20 A C ATOM 5438 OE1 GLN A63 −16.730 6.176 24.062 1.00 10.43 A O ATOM 5439 NE2 GLN A 63 −16.7414.421 22.664 1.00 9.56 A N ATOM 5440 C GLN A 63 −19.805 7.976 25.6531.00 13.56 A C ATOM 5441 O GLN A 63 −20.476 8.947 25.289 1.00 14.92 A OATOM 5442 N SER A 64 −19.167 7.924 26.817 1.00 10.97 A N ATOM 5443 CASER A 64 −19.236 8.993 27.807 1.00 10.05 A C ATOM 5444 CB SER A 64−18.322 8.658 28.995 1.00 9.89 A C ATOM 5445 OG SER A 64 −16.955 8.72728.627 1.00 8.82 A O ATOM 5446 C SER A 64 −18.932 10.411 27.323 1.008.80 A C ATOM 5447 O SER A 64 −19.674 11.339 27.636 1.00 9.79 A O ATOM5448 N LEU A 65 −17.853 10.586 26.565 1.00 8.85 A N ATOM 5449 CA LEU A65 −17.483 11.917 26.091 1.00 8.19 A C ATOM 5450 CB LEU A 65 −16.00911.933 25.671 1.00 7.83 A C ATOM 5451 CG LEU A 65 −15.054 11.409 26.7571.00 11.60 A C ATOM 5452 CD1 LEU A 65 −13.618 11.479 26.253 1.00 11.43 AC ATOM 5453 CD2 LEU A 65 −15.220 12.226 28.041 1.00 8.48 A C ATOM 5454 CLEU A 65 −18.374 12.419 24.956 1.00 10.81 A C ATOM 5455 O LEU A 65−18.539 13.627 24.779 1.00 11.65 A O ATOM 5662 N ASP A 93 −9.664 14.66425.566 1.00 7.26 A N ATOM 5663 CA ASP A 93 −9.071 13.449 25.009 1.006.80 A C ATOM 5664 CB ASP A 93 −9.016 13.526 23.476 1.00 7.94 A C ATOM5665 CG ASP A 93 −10.318 13.092 22.823 1.00 9.46 A C ATOM 5666 OD1 ASP A93 −10.361 12.988 21.577 1.00 10.43 A O ATOM 5667 OD2 ASP A 93 −11.30212.855 23.556 1.00 6.66 A O ATOM 5668 C ASP A 93 −7.678 13.144 25.5621.00 8.24 A C ATOM 5669 O ASP A 93 −7.325 11.979 25.751 1.00 8.03 A OATOM 5670 N THR A 94 −6.879 14.179 25.808 1.00 7.87 A N ATOM 5671 CA THRA 94 −5.541 13.973 26.354 1.00 7.89 A C ATOM 5672 CB THR A 94 −4.75315.305 26.444 1.00 8.49 A C ATOM 5673 OG1 THR A 94 −4.329 15.693 25.1251.00 8.47 A O ATOM 5674 CG2 THR A 94 −3.520 15.155 27.342 1.00 8.64 A CATOM 5675 C THR A 94 −5.679 13.342 27.740 1.00 8.60 A C ATOM 5676 O THRA 94 −4.912 12.455 28.110 1.00 8.25 A O ATOM 5677 N LEU A 95 −6.66913.797 28.499 1.00 8.02 A N ATOM 5678 CA LEU A 95 −6.905 13.248 29.8261.00 7.48 A C ATOM 5679 CB LEU A 95 −7.884 14.135 30.606 1.00 6.39 A CATOM 5680 CG LEU A 95 −7.345 15.483 31.102 1.00 6.45 A C ATOM 5681 CD1LEU A 95 −8.480 16.323 31.676 1.00 7.27 A C ATOM 5682 CD2 LEU A 95−6.270 15.244 32.156 1.00 8.71 A C ATOM 5683 C LEU A 95 −7.464 11.82929.700 1.00 8.84 A C ATOM 5684 O LEU A 95 −7.013 10.921 30.394 1.00 6.72A O ATOM 5685 N ASP A 96 −8.426 11.639 28.794 1.00 9.13 A N ATOM 5686 CAASP A 96 −9.042 10.328 28.600 1.00 8.40 A C ATOM 5687 CB ASP A 96−10.213 10.421 27.614 1.00 9.89 A C ATOM 5688 CG ASP A 96 −11.200 9.27127.768 1.00 8.95 A C ATOM 5689 OD1 ASP A 96 −11.674 9.046 28.903 1.0011.48 A O ATOM 5690 OD2 ASP A 96 −11.515 8.599 26.761 1.00 8.48 A O ATOM5691 C ASP A 96 −8.029 9.294 28.113 1.00 11.25 A C ATOM 5692 O ASP A 96−8.083 8.129 28.516 1.00 11.68 A O ATOM 5693 N ASP A 97 −7.107 9.71427.249 1.00 10.40 A N ATOM 5694 CA ASP A 97 −6.074 8.815 26.748 1.0010.66 A C ATOM 5695 CB ASP A 97 −5.108 9.552 25.815 1.00 9.42 A C ATOM5696 CG ASP A 97 −5.684 9.804 24.429 1.00 10.69 A C ATOM 5697 OD1 ASP A97 −5.100 10.644 23.708 1.00 8.34 A O ATOM 5698 OD2 ASP A 97 −6.6939.166 24.050 1.00 9.39 A O ATOM 5699 C ASP A 97 −5.266 8.241 27.914 1.0010.28 A C ATOM 5700 O ASP A 97 −5.013 7.039 27.972 1.00 9.67 A O ATOM5701 N PHE A 98 −4.856 9.106 28.839 1.00 11.06 A N ATOM 5702 CA PHE A 98−4.057 8.667 29.984 1.00 13.17 A C ATOM 5703 CB PHE A 98 −3.508 9.87130.767 1.00 12.79 A C ATOM 5704 CG PHE A 98 −2.540 9.487 31.861 1.0014.46 A C ATOM 5705 CD1 PHE A 98 −1.365 8.800 31.558 1.00 14.40 A C ATOM5706 CD2 PHE A 98 −2.817 9.781 33.191 1.00 15.98 A C ATOM 5707 CE1 PHE A98 −0.480 8.409 32.568 1.00 17.26 A C ATOM 5708 CE2 PHE A 98 −1.9389.394 34.214 1.00 16.31 A C ATOM 5709 CZ PHE A 98 −0.769 8.706 33.8991.00 14.31 A C ATOM 5710 C PHE A 98 −4.828 7.754 30.935 1.00 14.11 A CATOM 5711 O PHE A 98 −4.308 6.731 31.381 1.00 14.82 A O ATOM 5712 N META 99 −6.063 8.125 31.252 1.00 14.73 A N ATOM 5713 CA MET A 99 −6.8867.318 32.149 1.00 14.22 A C ATOM 5714 CB MET A 99 −8.225 8.013 32.4201.00 15.31 A C ATOM 5715 CG MET A 99 −8.121 9.374 33.109 1.00 15.68 A CATOM 5716 SD MET A 99 −7.267 9.310 34.694 1.00 15.84 A S ATOM 5717 CEMET A 99 −8.515 8.541 35.722 1.00 16.08 A C ATOM 5718 C MET A 99 −7.1505.939 31.548 1.00 16.86 A C ATOM 5719 O MET A 99 −7.220 4.939 32.2671.00 14.67 A O ATOM 5720 N SER A 100 −7.292 5.892 30.225 1.00 16.11 A NATOM 5721 CA SER A 100 −7.561 4.641 29.523 1.00 16.96 A C ATOM 5722 CBSER A 100 −8.084 4.936 28.115 1.00 16.86 A C ATOM 5723 OG SER A 100−9.356 5.556 28.184 1.00 16.40 A O ATOM 5724 C SER A 100 −6.350 3.71729.442 1.00 19.01 A C ATOM 5725 O SER A 100 −6.489 2.528 29.149 1.0019.47 A O ATOM 5726 N CYS A 101 −5.166 4.262 29.697 1.00 20.58 A N ATOM5727 CA CYS A 101 −3.944 3.464 29.665 1.00 23.67 A C ATOM 5728 CB CYS A101 −2.707 4.368 29.693 1.00 26.07 A C ATOM 5729 SG CYS A 101 −2.2635.097 28.099 1.00 30.40 A S ATOM 5730 C CYS A 101 −3.876 2.484 30.8361.00 23.47 A C ATOM 5731 O CYS A 101 −3.257 1.426 30.729 1.00 24.00 A OATOM 5732 N PHE A 102 −4.504 2.833 31.953 1.00 23.47 A N ATOM 5733 CAPHE A 102 −4.485 1.955 33.117 1.00 24.57 A C ATOM 5734 CB PHE A 102−5.012 2.681 34.360 1.00 22.30 A C ATOM 5735 CG PHE A 102 −4.128 3.79834.832 1.00 21.46 A C ATOM 5736 CD1 PHE A 102 −4.099 5.014 34.158 1.0020.64 A C ATOM 5737 CD2 PHE A 102 −3.313 3.631 35.949 1.00 20.02 A CATOM 5738 CE1 PHE A 102 −3.267 6.055 34.590 1.00 21.12 A C ATOM 5739 CE2PHE A 102 −2.480 4.662 36.387 1.00 20.36 A C ATOM 5740 CZ PHE A 102−2.458 5.875 35.705 1.00 18.32 A C ATOM 5741 C PHE A 102 −5.313 0.69832.881 1.00 25.48 A C ATOM 5742 O PHE A 102 −6.423 0.765 32.358 1.0025.08 A O ATOM 5743 N PRO A 103 −4.773 −0.471 33.259 1.00 27.90 A N ATOM5744 CD PRO A 103 −3.398 −0.682 33.750 1.00 27.31 A C ATOM 5745 CA PRO A103 −5.466 −1.751 33.090 1.00 29.68 A C ATOM 5746 CB PRO A 103 −4.323−2.753 33.124 1.00 28.70 A C ATOM 5747 CG PRO A 103 −3.410 −2.145 34.1421.00 28.84 A C ATOM 5748 C PRO A 103 −6.471 −1.975 34.220 1.00 31.64 A CATOM 5749 O PRO A 103 −6.208 −2.740 35.150 1.00 32.46 A O ATOM 5750 NTRP A 104 −7.619 −1.308 34.132 1.00 33.14 A N ATOM 5751 CA TRP A 104−8.652 −1.416 35.157 1.00 34.92 A C ATOM 5752 CB TRP A 104 −9.740 −0.36034.936 1.00 34.59 A C ATOM 5753 CG TRP A 104 −9.223 1.041 34.784 1.0033.67 A C ATOM 5754 CD2 TRP A 104 −8.909 1.959 35.838 1.00 32.46 A CATOM 5755 CE2 TRP A 104 −8.451 3.149 35.233 1.00 33.36 A C ATOM 5756 CE3TRP A 104 −8.970 1.891 37.237 1.00 32.51 A C ATOM 5757 CD1 TRP A 104−8.949 1.692 33.615 1.00 33.31 A C ATOM 5758 NE1 TRP A 104 −8.486 2.96033.876 1.00 33.69 A N ATOM 5759 CZ2 TRP A 104 −8.057 4.265 35.980 1.0033.19 A C ATOM 5760 CZ3 TRP A 104 −8.577 3.002 37.979 1.00 31.26 A CATOM 5761 CH2 TRP A 104 −8.127 4.171 37.347 1.00 32.36 A C ATOM 5762 CTRP A 104 −9.314 −2.787 35.225 1.00 36.55 A C ATOM 5763 O TRP A 104−9.542 −3.317 36.312 1.00 36.03 A O ATOM 5764 N ALA A 105 −9.629 −3.35334.064 1.00 39.05 A N ATOM 5765 CA ALA A 105 −10.285 −4.657 34.001 1.0041.04 A C ATOM 5766 CB ALA A 105 −11.224 −4.709 32.801 1.00 41.47 A CATOM 5767 C ALA A 105 −9.293 −5.812 33.936 1.00 42.49 A C ATOM 5768 OALA A 105 −9.615 −6.891 33.436 1.00 43.00 A O ATOM 5769 N GLU A 106−8.087 −5.583 34.443 1.00 43.51 A N ATOM 5770 CA GLU A 106 −7.055 −6.61034.442 1.00 44.47 A C ATOM 5771 CB GLU A 106 −5.669 −5.960 34.381 1.0044.70 A C ATOM 5772 CG GLU A 106 −4.502 −6.940 34.373 1.00 45.21 A CATOM 5773 CD GLU A 106 −4.626 −7.993 33.289 1.00 46.80 A C ATOM 5774 OE1GLU A 106 −5.375 −8.974 33.490 1.00 47.31 A O ATOM 5775 OE2 GLU A 106−3.982 −7.837 32.230 1.00 46.33 A O ATOM 5776 GLU A 106 −7.170 −7.48335.688 1.00 44.69 A C ATOM 5777 O GLU A 106 −7.174 −6.980 36.812 1.0043.85 A O ATOM 5778 N LYS A 107 −7.275 −8.791 35.477 1.00 46.22 A N ATOM5779 CA LYS A 107 −7.386 −9.744 36.576 1.00 47.90 A C ATOM 5780 CB LYS A107 −8.160 −10.985 36.124 1.00 48.02 A C ATOM 5781 CG LYS A 107 −9.649−10.743 35.925 1.00 48.88 A C ATOM 5782 CD LYS A 107 −10.315 −10.33337.233 1.00 49.71 A C ATOM 5783 CE LYS A 107 −11.799 −10.060 37.043 1.0050.86 A C ATOM 5784 NZ LYS A 107 −12.534 −11.251 36.534 1.00 51.17 A NATOM 5785 C LYS A 107 −6.010 −10.148 37.096 1.00 48.88 A C ATOM 5786 OLYS A 107 −5.847 −10.426 38.284 1.00 49.63 A O ATOM 5787 N LYS A 108−5.025 −10.179 36.204 1.00 49.39 A N ATOM 5788 CA LYS A 108 −3.662−10.534 36.584 1.00 50.95 A C ATOM 5789 CB LYS A 108 −2.780 −10.64935.338 1.00 50.92 A C ATOM 5790 CG LYS A 108 −3.244 −11.706 34.349 1.0051.30 A C ATOM 5791 CD LYS A 108 −2.370 −11.744 33.100 1.00 51.21 A CATOM 5792 CE LYS A 108 −2.474 −10.450 32.306 1.00 51.88 A C ATOM 5793 NZLYS A 108 −1.733 −10.517 31.015 1.00 51.47 A N ATOM 5794 C LYS A 108−3.115 −9.452 37.514 1.00 51.93 A C ATOM 5795 O LYS A 108 −2.605 −8.42837.057 1.00 52.21 A O ATOM 5796 N GLN A 109 −3.228 −9.687 38.818 1.0053.19 A N ATOM 5797 CA GLN A 109 −2.770 −8.734 39.827 1.00 54.34 A CATOM 5798 CB GLN A 109 −3.029 −9.293 41.229 1.00 55.53 A C ATOM 5799 CGGLN A 109 −2.808 −8.292 42.359 1.00 57.97 A C ATOM 5800 CD GLN A 109−3.896 −7.230 42.433 1.00 59.38 A C ATOM 5801 OE1 GLN A 109 −3.833−6.318 43.260 1.00 60.01 A O ATOM 5802 NE2 GLN A 109 −4.903 −7.34941.572 1.00 59.24 A N ATOM 5803 C GLN A 109 −1.291 −8.372 39.689 1.0053.97 A C ATOM 5804 O GLN A 109 −0.900 −7.231 39.939 1.00 54.03 A O ATOM5805 N ASP A 110 −0.473 −9.344 39.296 1.00 53.79 A N ATOM 5806 CA ASP A110 0.961 −9.120 39.136 1.00 53.28 A C ATOM 5807 CB ASP A 110 1.687−10.460 38.967 1.00 54.50 A C ATOM 5808 CG ASP A 110 1.180 −11.25637.777 1.00 56.41 A C ATOM 5809 OD1 ASP A 110 −0.040 −11.516 37.708 1.0057.39 A O ATOM 5810 OD2 ASP A 110 2.005 −11.626 36.913 1.00 57.49 A OATOM 5811 C ASP A 110 1.276 −8.203 37.956 1.00 52.12 A C ATOM 5812 O ASPA 110 2.309 −7.532 37.939 1.00 52.35 A O ATOM 5813 N VAL A 111 0.381−8.173 36.975 1.00 50.53 A N ATOM 5814 CA VAL A 111 0.565 −7.340 35.7921.00 48.09 A C ATOM 5815 CB VAL A 111 −0.020 −8.032 34.541 1.00 47.90 AC ATOM 5816 CG1 VAL A 111 0.175 −7.153 33.313 1.00 47.07 A C ATOM 5817CG2 VAL A 111 0.649 −9.382 34.343 1.00 46.18 A C ATOM 5818 C VAL A 111−0.106 −5.980 35.973 1.00 47.23 A C ATOM 5819 O VAL A 111 0.392 −4.95935.497 1.00 46.02 A O ATOM 5820 N LYS A 112 −1.237 −5.974 36.670 1.0046.23 A N ATOM 5821 CA LYS A 112 −1.981 −4.746 36.918 1.00 45.70 A CATOM 5822 CB LYS A 112 −3.328 −5.076 37.563 1.00 45.91 A C ATOM 5823 CGLYS A 112 −4.205 −3.866 37.828 1.00 47.00 A C ATOM 5824 CD LYS A 112−5.587 −4.288 38.294 1.00 46.65 A C ATOM 5825 CE LYS A 112 −6.505 −3.09338.472 1.00 47.06 A C ATOM 5826 NZ LYS A 112 −7.882 −3.530 38.822 1.0047.01 A N ATOM 5827 C LYS A 112 −1.197 −3.793 37.815 1.00 45.36 A C ATOM5828 O LYS A 112 −1.044 −2.611 37.499 1.00 43.76 A O ATOM 5829 N GLU A113 −0.700 −4.316 38.931 1.00 45.30 A N ATOM 5830 CA GLU A 113 0.065−3.520 39.885 1.00 45.81 A C ATOM 5831 CB GLU A 113 0.434 −4.377 41.1001.00 46.58 A C ATOM 5832 CG GLU A 113 0.985 −3.602 42.292 1.00 46.95 A CATOM 5833 CD GLU A 113 −0.079 −2.797 43.024 1.00 47.25 A C ATOM 5834 OE1GLU A 113 0.232 −2.252 44.104 1.00 47.79 A O ATOM 5835 OE2 GLU A 113−1.222 −2.708 42.526 1.00 46.47 A O ATOM 5836 C GLU A 113 1.335 −2.96339.244 1.00 45.70 A C ATOM 5837 O GLU A 113 1.734 −1.832 39.520 1.0045.29 A O ATOM 5838 N GLN A 114 1.961 −3.764 38.386 1.00 45.03 A N ATOM5839 CA GLN A 114 3.188 −3.364 37.703 1.00 44.59 A C ATOM 5840 CB GLN A114 3.757 −4.554 36.919 1.00 46.95 A C ATOM 5841 CG GLN A 114 5.090−4.301 36.224 1.00 49.65 A C ATOM 5842 CD GLN A 114 4.949 −3.515 34.9331.00 51.80 A C ATOM 5843 OE1 GLN A 114 4.223 −3.920 34.024 1.00 54.22 AO ATOM 5844 NE2 GLN A 114 5.650 −2.389 34.842 1.00 52.38 A N ATOM 5845 CGLN A 114 2.956 −2.179 36.767 1.00 43.31 A C ATOM 5846 O GLN A 114 3.720−1.214 36.778 1.00 43.59 A O ATOM 5847 N MET A 115 1.902 −2.252 35.9601.00 40.98 A N ATOM 5848 CA MET A 115 1.586 −1.175 35.026 1.00 38.92 A CATOM 5849 CB MET A 115 0.543 −1.646 34.006 1.00 40.82 A C ATOM 5850 CGMET A 115 0.066 −0.553 33.052 1.00 43.23 A C ATOM 5851 SD MET A 1151.400 0.229 32.107 1.00 46.86 A S ATOM 5852 CE MET A 115 0.903 −0.15030.414 1.00 46.99 A C ATOM 5853 C MET A 115 1.080 0.073 35.750 1.0036.12 A C ATOM 5854 O MET A 115 1.414 1.195 35.366 1.00 34.59 A O ATOM5855 N PHE A 116 0.277 −0.124 36.793 1.00 33.79 A N ATOM 5856 CA PHE A116 −0.260 0.997 37.563 1.00 31.55 A C ATOM 5857 CB PHE A 116 −1.1010.496 38.740 1.00 29.74 A C ATOM 5858 CG PHE A 116 −2.580 0.648 38.5441.00 26.92 A C ATOM 5859 CD1 PHE A 116 −3.277 −0.205 37.697 1.00 26.13 AC ATOM 5860 CD2 PHE A 116 −3.280 1.647 39.214 1.00 25.49 A C ATOM 5861CE1 PHE A 116 −4.652 −0.069 37.520 1.00 25.62 A C ATOM 5862 CE2 PHE A116 −4.655 1.795 39.045 1.00 24.62 A C ATOM 5863 CZ PHE A 116 −5.3430.935 38.196 1.00 25.52 A C ATOM 5864 C PHE A 116 0.852 1.885 38.1081.00 31.56 A C ATOM 5865 O PHE A 116 0.850 3.100 37.905 1.00 29.53 A OATOM 6152 N TYR A 152 −13.728 17.655 33.722 1.00 8.61 A N ATOM 6153 CATYR A 152 −13.021 16.402 33.504 1.00 9.79 A C ATOM 6154 CB TYR A 152−12.841 16.120 32.003 1.00 7.44 A C ATOM 6155 CG TYR A 152 −12.79914.634 31.704 1.00 8.27 A C ATOM 6156 CD1 TYR A 152 −13.773 13.77832.225 1.00 8.38 A C ATOM 6157 CE1 TYR A 152 −13.742 12.403 31.973 1.0010.32 A C ATOM 6158 CD2 TYR A 152 −11.791 14.080 30.919 1.00 5.95 A CATOM 6159 CE2 TYR A 152 −11.751 12.704 30.659 1.00 8.41 A C ATOM 6160 CZTYR A 152 −12.729 11.873 31.191 1.00 8.47 A C ATOM 6161 OH TYR A 152−12.695 10.517 30.951 1.00 9.30 A O ATOM 6162 C TYR A 152 −11.671 16.38734.209 1.00 10.81 A C ATOM 6163 O TYR A 152 −11.237 15.344 34.695 1.0013.37 A O ATOM 6164 N TRP A 153 −11.002 17.536 34.274 1.00 11.77 A NATOM 6165 CA TRP A 153 −9.715 17.589 34.964 1.00 12.66 A C ATOM 6166 CBTRP A 153 −9.082 18.981 34.855 1.00 13.54 A C ATOM 6167 CG TRP A 153−8.073 19.251 35.950 1.00 13.64 A C ATOM 6168 CD2 TRP A 153 −6.88018.503 36.230 1.00 12.79 A C ATOM 6169 CE2 TRP A 153 −6.280 19.08437.372 1.00 13.87 A C ATOM 6170 CE3 TRP A 153 −6.260 17.400 35.629 1.0014.97 A C ATOM 6171 CD1 TRP A 153 −8.143 20.228 36.906 1.00 14.04 A CATOM 6172 NE1 TRP A 153 −7.071 20.132 37.763 1.00 14.10 A N ATOM 6173CZ2 TRP A 153 −5.088 18.596 37.927 1.00 12.50 A C ATOM 6174 CZ3 TRP A153 −5.072 16.914 36.183 1.00 14.36 A C ATOM 6175 CH2 TRP A 153 −4.50217.516 37.321 1.00 14.19 A C ATOM 6176 C TRP A 153 −9.878 17.232 36.4411.00 11.85 A C ATOM 6177 O TRP A 153 −9.107 16.434 36.981 1.00 12.51 A OATOM 6178 N GLU A 154 −10.883 17.817 37.089 1.00 11.73 A N ATOM 6179 CAGLU A 154 −11.134 17.564 38.512 1.00 10.94 A C ATOM 6180 CB GLU A 154−12.231 18.510 39.027 1.00 11.59 A C ATOM 6181 CG GLU A 154 −12.40418.521 40.546 1.00 11.01 A C ATOM 6182 CD GLU A 154 −13.332 17.43141.059 1.00 16.21 A C ATOM 6183 OE1 GLU A 154 −13.328 17.170 42.284 1.0014.24 A O ATOM 6184 OE2 GLU A 154 −14.078 16.842 40.248 1.00 16.08 A OATOM 6185 C GLU A 154 −11.536 16.108 38.739 1.00 11.33 A C ATOM 6186 OGLU A 154 −11.134 15.477 39.725 1.00 11.71 A O ATOM 6187 N ILE A 155−12.327 15.580 37.815 1.00 10.60 A N ATOM 6188 CA ILE A 155 −12.79014.200 37.880 1.00 10.68 A C ATOM 6189 CB ILE A 155 −13.847 13.95136.774 1.00 10.77 A C ATOM 6190 CG2 ILE A 155 −14.071 12.459 36.564 1.0011.39 A C ATOM 6191 CG1 ILE A 155 −15.148 14.671 37.154 1.00 12.20 A CATOM 6192 CD1 ILE A 155 −16.192 14.711 36.048 1.00 9.68 A C ATOM 6193 CILE A 155 −11.630 13.210 37.750 1.00 11.46 A C ATOM 6194 O ILE A 155−11.493 12.292 38.567 1.00 12.61 A O ATOM 6195 N CYS A 156 −10.78913.402 36.735 1.00 10.83 A N ATOM 6196 CA CYS A 156 −9.642 12.524 36.5141.00 10.78 A C ATOM 6197 CB CYS A 156 −8.964 12.856 35.179 1.00 12.57 AC ATOM 6198 SG CYS A 156 −9.924 12.424 33.698 1.00 11.44 A S ATOM 6199 CCYS A 156 −8.610 12.617 37.642 1.00 11.39 A C ATOM 6200 O CYS A 156−8.078 11.600 38.090 1.00 10.94 A O ATOM 6201 N SER A 157 −8.327 13.83638.096 1.00 10.71 A N ATOM 6202 CA SER A 157 −7.348 14.035 39.160 1.0011.64 A C ATOM 6203 CB SER A 157 −7.005 15.526 39.312 1.00 8.14 A C ATOM6204 OG SER A 157 −8.149 16.309 39.581 1.00 8.71 A O ATOM 6205 C SER A157 −7.815 13.463 40.493 1.00 11.79 A C ATOM 6206 O SER A 157 −7.00012.976 41.280 1.00 12.03 A O ATOM 6207 N THR A 158 −9.119 13.521 40.7501.00 10.51 A N ATOM 6208 CA THR A 158 −9.650 12.979 41.996 1.00 12.25 AC ATOM 6209 CB THR A 158 −11.188 13.142 42.086 1.00 12.13 A C ATOM 6210OG1 THR A 158 −11.512 14.507 42.379 1.00 11.92 A O ATOM 6211 CG2 THR A158 −11.758 12.251 43.180 1.00 12.89 A C ATOM 6212 C THR A 158 −9.30311.497 42.089 1.00 12.30 A C ATOM 6213 O THR A 158 −8.873 11.015 43.1351.00 13.28 A O ATOM 6214 N THR A 159 −9.484 10.778 40.986 1.00 11.79 A NATOM 6215 CA THR A 159 −9.189 9.352 40.949 1.00 12.60 A C ATOM 6216 CBTHR A 159 −9.777 8.713 39.671 1.00 12.94 A C ATOM 6217 OG1 THR A 159−11.207 8.818 39.711 1.00 13.88 A O ATOM 6218 CG2 THR A 159 −9.383 7.24339.570 1.00 13.31 A C ATOM 6219 C THR A 159 −7.683 9.073 41.028 1.0012.97 A C ATOM 6220 O THR A 159 −7.242 8.210 41.792 1.00 13.33 A O ATOM6221 N LEU A 160 −6.891 9.801 40.247 1.00 11.91 A N ATOM 6222 CA LEU A160 −5.449 9.602 40.272 1.00 11.99 A C ATOM 6223 CB LEU A 160 −4.76710.506 39.243 1.00 11.62 A C ATOM 6224 CG LEU A 160 −5.052 10.201 37.7641.00 10.47 A C ATOM 6225 CD1 LEU A 160 −4.377 11.244 36.896 1.00 11.07 AC ATOM 6226 CD2 LEU A 160 −4.547 8.806 37.399 1.00 9.49 A C ATOM 6227 CLEU A 160 −4.869 9.862 41.667 1.00 13.79 A C ATOM 6228 O LEU A 160−3.954 9.157 42.101 1.00 12.53 A O ATOM 6229 N LEU A 161 −5.408 10.86342.364 1.00 13.03 A N ATOM 6230 CA LEU A 161 −4.938 11.210 43.703 1.0013.25 A C ATOM 6231 CB LEU A 161 −5.638 12.476 44.209 1.00 13.43 A CATOM 6232 CG LEU A 161 −5.137 13.820 43.672 1.00 14.45 A C ATOM 6233 CD1LEU A 161 −6.127 14.924 44.045 1.00 11.48 A C ATOM 6234 CD2 LEU A 161−3.751 14.118 44.237 1.00 13.53 A C ATOM 6235 C LEU A 161 −5.145 10.08044.704 1.00 15.09 A C ATOM 6236 O LEU A 161 −4.415 9.979 45.691 1.0016.09 A O ATOM 6237 N VAL A 162 −6.143 9.238 44.459 1.00 14.39 A N ATOM6238 CA VAL A 162 −6.411 8.116 45.344 1.00 14.43 A C ATOM 6239 CB VAL A162 −7.700 7.366 44.938 1.00 15.83 A C ATOM 6240 CG1 VAL A 162 −7.7696.019 45.655 1.00 11.08 A C ATOM 6241 CG2 VAL A 162 −8.925 8.207 45.2871.00 14.62 A C ATOM 6242 C VAL A 162 −5.242 7.140 45.304 1.00 15.52 A CATOM 6243 O VAL A 162 −4.861 6.579 46.329 1.00 16.41 A O ATOM 6244 N PHEA 163 −4.667 6.951 44.119 1.00 14.68 A N ATOM 6245 CA PHE A 163 −3.5436.036 43.955 1.00 15.48 A C ATOM 6246 CB PHE A 163 −3.660 5.286 42.6241.00 16.17 A C ATOM 6247 CG PHE A 163 −4.915 4.476 42.498 1.00 17.77 A CATOM 6248 CD1 PHE A 163 −6.066 5.026 41.934 1.00 18.11 A C ATOM 6249 CD2PHE A 163 −4.962 3.172 42.978 1.00 17.18 A C ATOM 6250 CE1 PHE A 163−7.243 4.284 41.852 1.00 18.08 A C ATOM 6251 CE2 PHE A 163 −6.134 2.42242.901 1.00 17.00 A C ATOM 6252 CZ PHE A 163 −7.277 2.981 42.338 1.0018.37 A C ATOM 6253 C PHE A 163 −2.179 6.714 44.041 1.00 15.57 A C ATOM6254 O PHE A 163 −1.164 6.044 44.214 1.00 16.24 A O ATOM 6528 N THR A197 −17.099 5.832 46.606 1.00 22.13 A N ATOM 6529 CA THR A 197 −16.5014.631 46.037 1.00 20.93 A C ATOM 6530 CB THR A 197 −17.228 4.228 44.7401.00 20.53 A C ATOM 6531 OG1 THR A 197 −17.165 5.313 43.801 1.00 19.47 AO ATOM 6532 CG2 THR A 197 −18.687 3.904 45.031 1.00 19.28 A C ATOM 6533C THR A 197 −15.022 4.835 45.726 1.00 19.70 A C ATOM 6534 O THR A 197−14.532 5.964 45.709 1.00 19.73 A O ATOM 6535 N LYS A 198 −14.320 3.73445.480 1.00 18.70 A N ATOM 6536 CA LYS A 198 −12.895 3.773 45.164 1.0020.70 A C ATOM 6537 CB LYS A 198 −12.321 2.354 45.158 1.00 20.27 A CATOM 6538 CG LYS A 198 −10.822 2.287 44.939 1.00 21.83 A C ATOM 6539 CDLYS A 198 −10.393 0.877 44.552 1.00 24.28 A C ATOM 6540 CE LYS A 198−8.880 0.756 44.464 1.00 25.89 A C ATOM 6541 NZ LYS A 198 −8.481 −0.58443.937 1.00 28.24 A N ATOM 6542 C LYS A 198 −12.646 4.419 43.800 1.0021.33 A C ATOM 6543 O LYS A 198 −11.809 5.317 43.664 1.00 20.34 A O ATOM6544 N LEU A 199 −13.377 3.949 42.793 1.00 21.84 A N ATOM 6545 CA LEU A199 −13.245 4.469 41.436 1.00 21.69 A C ATOM 6546 CB LEU A 199 −12.9773.321 40.459 1.00 23.94 A C ATOM 6547 CG LEU A 199 −11.787 2.419 40.7931.00 25.29 A C ATOM 6548 CD1 LEU A 199 −11.612 1.374 39.698 1.00 25.62 AC ATOM 6549 CD2 LEU A 199 −10.528 3.263 40.927 1.00 25.82 A C ATOM 6550C LEU A 199 −14.497 5.220 41.004 1.00 21.61 A C ATOM 6551 OT1 LEU A 199−15.506 5.171 41.740 1.00 20.08 A O ATOM 6552 OT2 LEU A 199 −14.4545.846 39.923 1.00 21.69 A O ATOM 6613 N1 GSH H 200 −14.550 5.015 25.9461.00 13.63 H N ATOM 6614 CA1 GSH H 200 −15.807 4.471 26.450 1.00 13.25 HC ATOM 6615 C1 GSH H 200 −16.630 5.539 27.221 1.00 12.75 H C ATOM 6616O11 GSH H 200 −16.085 6.603 27.529 1.00 12.96 H O ATOM 6617 O12 GSH H200 −17.891 5.250 27.492 1.00 15.28 H O ATOM 6618 CB1 GSH H 200 −15.4603.288 27.375 1.00 13.02 H C ATOM 6619 CG1 GSH H 200 −16.582 2.234 27.4921.00 13.79 H C ATOM 6620 CD1 GSH H 200 −16.071 1.156 28.480 1.00 15.77 HC ATOM 6621 OE1 GSH H 200 −15.102 0.436 28.187 1.00 15.88 H O ATOM 6622N2 GSH H 200 −16.842 0.986 29.567 1.00 14.96 H N ATOM 6623 CA2 GSH H 200−16.537 −0.058 30.558 1.00 16.29 H C ATOM 6624 C2 GSH H 200 −17.470−1.253 30.341 1.00 17.28 H C ATOM 6625 O2 GSH H 200 −18.558 −1.13029.767 1.00 15.17 H O ATOM 6626 CB2 GSH H 200 −16.864 0.452 31.977 1.0016.12 H C ATOM 6627 SG2 GSH H 200 −15.601 1.558 32.669 1.00 16.79 H SATOM 6628 N3 GSH H 200 −16.899 −2.457 30.507 1.00 19.59 H N ATOM 6629CA3 GSH H 200 −17.689 −3.694 30.640 1.00 20.55 H C ATOM 6630 C3 GSH H200 −17.281 −4.655 29.543 1.00 22.53 H C ATOM 6631 O31 GSH H 200 −17.861−5.761 29.526 1.00 20.65 H O ATOM 6632 O32 GSH H 200 −16.398 −4.28528.728 1.00 22.35 H O ATOM 6708 C1 U44 X 201 −13.533 −1.851 34.292 1.0070.39 X C ATOM 6709 C2 U44 X 201 −13.257 −2.563 35.604 1.00 70.70 X CATOM 6710 C3 U44 X 201 −12.903 −1.371 36.540 1.00 70.14 X C ATOM 6711 C4U44 X 201 −13.965 −0.313 36.092 1.00 69.11 X C ATOM 6712 C5 U44 X 201−14.677 −1.086 34.944 1.00 69.81 X C ATOM 6713 C7 U44 X 201 −15.544−2.216 35.493 1.00 70.48 X C ATOM 6714 O6 U44 X 201 −14.532 −3.13835.915 1.00 70.45 X O ATOM 6715 C14 U44 X 201 −13.413 1.005 35.576 1.0066.59 X C ATOM 6716 C16 U44 X 201 −13.394 2.213 36.191 1.00 62.13 X CATOM 6717 C18 U44 X 201 −12.818 3.501 35.639 1.00 58.63 X C ATOM 6718C20 U44 X 201 −12.819 3.574 34.090 1.00 55.24 X C ATOM 6719 C21 U44 X201 −11.964 4.730 33.525 1.00 50.86 X C ATOM 6720 C24 U44 X 201 −12.6126.108 33.730 1.00 48.35 X C ATOM 6721 C27 U44 X 201 −11.669 7.268 33.3921.00 45.75 X C ATOM 6722 C30 U44 X 201 −12.193 8.608 33.921 1.00 40.82 XC ATOM 6723 O36 U44 X 201 −11.498 3.620 36.106 1.00 60.26 X O ATOM 6724C39 U44 X 201 −12.884 −1.741 38.072 1.00 70.91 X C ATOM 6725 C41 U44 X201 −14.205 −1.601 38.816 1.00 72.25 X C ATOM 6726 C44 U44 X 201 −14.430−1.700 40.146 1.00 73.15 X C ATOM 6727 C46 U44 X 201 −13.410 −1.97641.224 1.00 73.77 X C ATOM 6728 C48 U44 X 201 −13.173 −3.470 41.449 1.0074.30 X C ATOM 6729 C51 U44 X 201 −11.671 −3.799 41.522 1.00 74.31 X CATOM 6730 C54 U44 X 201 −11.421 −5.228 42.015 1.00 74.04 X C ATOM 6731O57 U44 X 201 −10.109 −5.499 42.071 1.00 74.59 X O ATOM 6732 O58 U44 X201 −12.270 −6.010 42.314 1.00 73.77 X O ATOM 6734 MG + 2 MG2 M 902−10.576 8.691 23.110 1.00 14.30 M MG + 2 ATOM 6741 OH2 WAT S 7 −12.22010.128 23.608 1.00 19.80 S O ATOM 6742 OH2 WAT S 8 −9.999 7.991 24.9131.00 16.06 S O ATOM 6743 OH2 WAT S 9 −9.577 7.058 22.052 1.00 9.47 S OATOM 6744 OH2 WAT S 10 −11.304 9.428 21.145 1.00 20.89 S O ATOM 6745 OH2WAT S 11 −8.905 9.998 22.706 1.00 6.56 S O ATOM 6746 OH2 WAT S 12−12.342 7.553 23.132 1.00 5.11 S O ATOM 6755 OH2 WAT S 21 −16.321 10.56233.715 1.00 12.00 S O ATOM 6760 OH2 WAT S 26 −22.235 0.646 24.380 1.008.59 S O ATOM 6790 OH2 WAT S 56 −19.949 3.890 26.386 1.00 14.06 S O ATOM6822 OH2 WAT S 88 −15.088 1.355 23.422 1.00 11.11 S O ATOM 6845 OH2 WATS 112 −14.218 9.379 37.460 1.00 10.60 S O ATOM 6848 OH2 WAT S 115−30.009 4.031 30.556 1.00 20.47 S O ATOM 6856 OH2 WAT S 123 −21.0289.378 41.645 1.00 13.15 S O ATOM 6857 OH2 WAT S 124 −17.894 1.227 22.6441.00 11.10 S O ATOM 6869 OH2 WAT S 136 −13.700 11.068 39.668 1.00 12.06S O ATOM 6873 OH2 WAT S 140 −16.131 8.790 24.586 1.00 10.01 S O ATOM6881 OH2 WAT S 148 −14.575 −2.288 28.277 1.00 24.82 S O ATOM 6908 OH2WAT S 177 −20.137 2.340 24.117 1.00 8.16 S O ATOM 6925 OH2 WAT S 195−14.246 −0.057 25.568 1.00 26.38 S O ATOM 6936 OH2 WAT S 206 −14.383−0.255 21.039 1.00 21.10 S O ATOM 7014 OH2 WAT S 294 −25.323 5.73336.748 1.00 14.27 S O ATOM 7015 OH2 WAT S 295 −5.015 5.528 25.654 1.0025.26 S O ATOM 7026 OH2 WAT S 306 −12.125 −1.788 22.440 1.00 16.05 S OATOM 7091 OH2 WAT S 374 −19.550 6.899 43.308 1.00 15.60 S O ATOM 7153OH2 WAT S 445 −10.080 −6.158 38.144 1.00 40.05 S O ATOM 7166 OH2 WAT S461 −11.181 −0.389 24.993 1.00 32.17 S O ATOM 7189 OH2 WAT S 489 −11.7575.269 27.058 1.00 17.40 S O ATOM 7201 OH2 WAT S 504 −21.955 −1.66340.073 1.00 22.05 S O ATOM 7212 OH2 WAT S 521 −17.307 −1.765 21.966 1.0022.00 S O ATOM 7233 OH2 WAT S 545 −7.572 −3.899 31.498 1.00 31.88 S OATOM 7238 OH2 WAT S 550 −16.631 −4.218 44.114 1.00 28.79 S O ATOM 7255OH2 WAT S 571 −16.386 −5.314 21.770 1.00 19.46 S O ATOM 7274 OH2 WAT S595 −17.930 −3.842 20.217 1.00 18.12 S O ATOM 7276 OH2 WAT S 597 −13.7697.885 25.487 1.00 10.50 S O ATOM 7288 OH2 WAT S 616 −12.729 7.435 38.1171.00 23.58 S O ATOM 7322 OH2 WAT S 668 −8.910 2.771 24.376 1.00 47.74 SO ATOM 7353 OH2 WAT S 728 −24.717 0.462 23.216 1.00 26.35 S O ATOM 7375OH2 WAT S 764 −15.374 9.583 31.111 1.00 11.02 S O ATOM 7389 OH2 WAT S820 −9.060 −6.376 26.123 1.00 42.71 S O ATOM 7396 OH2 WAT S 831 −23.318−6.716 23.568 1.00 37.58 S O ATOM 7426 OH2 WAT S 901 −21.607 −1.12045.347 1.00 32.16 S O ATOM 7495 H2 WAT S 1295 −10.054 5.104 25.040 1.0030.17 S O ATOM 7535 OH2 WAT S 1341 −11.308 −8.312 40.840 1.00 33.98 S OATOM 7536 OH2 WAT S 1342 −18.306 −0.785 45.664 1.00 23.47 S O ATOM 7548OH2 WAT S 1355 −11.195 6.225 36.412 1.00 22.59 S O ATOM 7552 OH2 WAT S1361 −19.290 −9.723 41.426 1.00 33.42 S O ATOM 7553 OH2 WAT S 1362−20.599 −6.591 22.350 1.00 29.05 S O ATOM 7559 OH2 WAT S 1368 −9.4501.544 29.448 1.00 32.22 S O ATOM 7560 OH2 WAT S 1369 −6.410 −0.56729.306 1.00 38.08 S O ATOM 7566 OH2 WAT S 1376 −14.934 13.298 41.0701.00 13.87 S O ATOM 7569 OH2 WAT S 1380 −17.170 8.649 45.004 1.00 13.87S O ATOM 7585 OH2 WAT S 1398 −13.501 6.967 29.029 1.00 12.91 S O ATOM7586 OH2 WAT S 1399 −11.476 −0.026 31.088 1.00 30.86 S O ATOM 7591 OH2WAT S 1407 −15.761 −4.514 39.356 1.00 51.81 S O ATOM 7592 OH2 WAT S 1408−15.589 −5.579 35.465 1.00 42.90 S O ATOM 7593 OH2 WAT S 1409 −7.748−3.886 41.337 1.00 28.05 S O ATOM 7681 OH2 WAT S 1560 −14.609 1.32043.058 1.00 31.74 S O ATOM 7688 OH2 WAT S 1571 −18.720 −5.226 24.1401.00 37.27 S O ATOM 7724 OH2 WAT S 1614 −7.499 6.183 23.535 1.00 42.36 SO ATOM 7745 OH2 WAT S 1636 −9.600 −1.548 39.202 1.00 43.85 S O

TABLE 7 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with calcium, glutathione and CibacronBlue ATOM 1690 N TYR A 8 −2.882 −27.583 10.962 1.00 8.07 A ATOM 1691 CATYR A 8 −2.803 −26.193 11.399 1.00 8.37 A ATOM 1692 CB TYR A 8 −1.457−25.586 10.986 1.00 8.12 A ATOM 1693 CG TYR A 8 −1.151 −24.248 11.6271.00 8.19 A ATOM 1694 CD1 TYR A 8 −1.019 −24.131 13.013 1.00 7.49 A ATOM1695 CE1 TYR A 8 −0.726 −22.906 13.605 1.00 7.97 A ATOM 1696 CD2 TYR A 8−0.983 −23.099 10.850 1.00 8.28 A ATOM 1697 CE2 TYR A 8 −0.688 −21.86911.438 1.00 7.81 A ATOM 1698 CZ TYR A 8 −0.562 −21.783 12.811 1.00 8.21A ATOM 1699 OH TYR A 8 −0.268 −20.575 13.381 1.00 8.12 A ATOM 1700 C TYRA 8 −3.932 −25.418 10.728 1.00 8.79 A ATOM 1701 O TYR A 8 −4.689 −25.9799.943 1.00 8.57 A ATOM 1702 N PHE A 9 −4.047 −24.134 11.051 1.00 9.51 AATOM 1703 CA PHE A 9 −5.069 −23.291 10.446 1.00 10.44 A ATOM 1704 CB PHEA 9 −5.179 −21.963 11.191 1.00 10.48 A ATOM 1705 CG PHE A 9 −5.739−22.092 12.572 1.00 11.15 A ATOM 1706 CD1 PHE A 9 −5.022 −21.633 13.6721.00 11.38 A ATOM 1707 CD2 PHE A 9 −6.976 −22.684 12.776 1.00 10.92 AATOM 1708 CE1 PHE A 9 −5.539 −21.768 14.960 1.00 11.88 A ATOM 1709 CE2PHE A 9 −7.497 −22.823 14.052 1.00 11.75 A ATOM 1710 CZ PHE A 9 −6.778−22.364 15.148 1.00 11.23 A ATOM 1711 C PHE A 9 −4.654 −23.010 9.0111.00 11.01 A ATOM 1712 O PHE A 9 −3.567 −23.405 8.584 1.00 10.55 A ATOM1713 N ASN A 10 −5.518 −22.325 8.269 1.00 11.11 A ATOM 1714 CA ASN A 10−5.204 −21.977 6.887 1.00 11.58 A ATOM 1715 CB ASN A 10 −6.481 −21.8366.048 1.00 11.02 A ATOM 1716 CG ASN A 10 −6.192 −21.414 4.615 1.00 12.05A ATOM 1717 OD1 ASN A 10 −5.142 −21.747 4.049 1.00 11.74 A ATOM 1718 ND2ASN A 10 −7.130 −20.690 4.012 1.00 12.36 A ATOM 1719 C ASN A 10 −4.439−20.655 6.889 1.00 11.87 A ATOM 1720 O ASN A 10 −4.998 −19.591 6.6181.00 11.89 A ATOM 1721 N MET A 11 −3.163 −20.732 7.252 1.00 12.14 A ATOM1722 CA MET A 11 −2.281 −19.570 7.276 1.00 12.22 A ATOM 1723 CB MET A 11−2.681 −18.571 8.391 1.00 13.94 A ATOM 1724 CG MET A 11 −2.627 −19.0649.826 1.00 16.67 A ATOM 1725 SD MET A 11 −3.026 −17.743 11.102 1.0019.82 A ATOM 1726 CE MET A 11 −4.782 −17.673 10.947 1.00 19.20 A ATOM1727 C MET A 11 −0.849 −20.065 7.455 1.00 11.51 A ATOM 1728 O MET A 11−0.619 −21.250 7.759 1.00 10.85 A ATOM 1729 N ARG A 12 0.109 −19.1807.208 1.00 9.73 A ATOM 1730 CA ARG A 12 1.508 −19.544 7.373 1.00 9.30 AATOM 1731 CB ARG A 12 2.419 −18.405 6.880 1.00 9.27 A ATOM 1732 CG ARG A12 2.249 −18.071 5.381 1.00 9.28 A ATOM 1733 CD ARG A 12 3.317 −17.0724.886 1.00 9.18 A ATOM 1734 NE ARG A 12 3.265 −15.815 5.625 1.00 9.17 AATOM 1735 CZ ARG A 12 2.303 −14.905 5.491 1.00 9.26 A ATOM 1736 NH1 ARGA 12 1.311 −15.106 4.633 1.00 9.26 A ATOM 1737 NH2 ARG A 12 2.320−13.806 6.230 1.00 7.97 A ATOM 1738 C ARG A 12 1.692 −19.802 8.868 1.008.69 A ATOM 1739 O ARG A 12 1.922 −20.936 9.294 1.00 7.11 A ATOM 1740 NGLY A 13 1.568 −18.742 9.660 1.00 8.23 A ATOM 1741 CA GLY A 13 1.686−18.879 11.102 1.00 8.26 A ATOM 1742 C GLY A 13 2.843 −19.731 11.5911.00 7.95 A ATOM 1743 O GLY A 13 3.942 −19.685 11.038 1.00 8.28 A ATOM1744 N ARG A 14 2.587 −20.533 12.620 1.00 8.33 A ATOM 1745 CA ARG A 143.623 −21.374 13.210 1.00 8.64 A ATOM 1746 CB ARG A 14 3.284 −21.62814.676 1.00 10.55 A ATOM 1747 CG ARG A 14 3.169 −20.337 15.470 1.0014.00 A ATOM 1748 CD ARG A 14 2.974 −20.601 16.955 1.00 16.89 A ATOM1749 NE ARG A 14 4.069 −20.046 17.745 1.00 20.03 A ATOM 1750 CZ ARG A 145.312 −20.519 17.739 1.00 20.80 A ATOM 1751 NH1 ARG A 14 5.629 −21.56116.988 1.00 22.98 A ATOM 1752 NH2 ARG A 14 6.242 −19.951 18.482 1.0021.79 A ATOM 1753 C ARG A 14 3.894 −22.686 12.500 1.00 8.02 A ATOM 1754O ARG A 14 4.787 −23.438 12.888 1.00 7.13 A ATOM 1755 N ALA A 15 3.136−22.958 11.445 1.00 7.13 A ATOM 1756 CA ALA A 15 3.330 −24.197 10.7061.00 6.67 A ATOM 1757 CB ALA A 15 1.987 −24.747 10.262 1.00 6.00 A ATOM1758 C ALA A 15 4.221 −23.975 9.497 1.00 6.29 A ATOM 1759 O ALA A 154.765 −24.925 8.934 1.00 6.25 A ATOM 1760 N GLU A 16 4.383 −22.714 9.1061.00 6.29 A ATOM 1761 CA GLU A 16 5.176 −22.402 7.915 1.00 5.84 A ATOM1762 CB GLU A 16 5.209 −20.890 7.678 1.00 4.97 A ATOM 1763 CG GLU A 165.524 −20.485 6.235 1.00 5.83 A ATOM 1764 CD GLU A 16 4.520 −21.0375.205 1.00 6.62 A ATOM 1765 OE1 GLU A 16 3.472 −21.597 5.601 1.00 6.92 AATOM 1766 OE2 GLU A 16 4.782 −20.883 3.984 1.00 6.47 A ATOM 1767 C GLU A16 6.597 −22.952 7.940 1.00 5.58 A ATOM 1768 O GLU A 16 7.085 −23.4356.912 1.00 6.05 A ATOM 1769 N ILE A 17 7.260 −22.890 9.095 1.00 5.19 AATOM 1770 CA ILE A 17 8.631 −23.382 9.203 1.00 5.07 A ATOM 1771 CB ILE A17 9.222 −23.154 10.658 1.00 4.92 A ATOM 1772 CG2 ILE A 17 8.396 −23.88511.716 1.00 4.41 A ATOM 1773 CG1 ILE A 17 10.668 −23.634 10.717 1.004.64 A ATOM 1774 CD1 ILE A 17 11.531 −23.053 9.616 1.00 5.86 A ATOM 1775C ILE A 17 8.676 −24.858 8.805 1.00 4.81 A ATOM 1776 O ILE A 17 9.588−25.305 8.103 1.00 4.95 A ATOM 1966 N TRP A 39 −11.923 −26.095 14.9781.00 32.28 A ATOM 1967 CA TRP A 39 −10.853 −26.045 15.967 1.00 32.36 AATOM 1968 CB TRP A 39 −10.353 −24.604 16.130 1.00 32.57 A ATOM 1969 CGTRP A 39 −9.352 −24.410 17.236 1.00 32.92 A ATOM 1970 CD2 TRP A 39−8.212 −25.232 17.526 1.00 33.08 A ATOM 1971 CE2 TRP A 39 −7.565 −24.66618.648 1.00 33.25 A ATOM 1972 CE3 TRP A 39 −7.676 −26.392 16.950 1.0033.06 A ATOM 1973 CD1 TRP A 39 −9.345 −23.408 18.164 1.00 33.31 A ATOM1974 NE1 TRP A 39 −8.277 −23.554 19.015 1.00 32.95 A ATOM 1975 CZ2 TRP A39 −6.407 −25.220 19.208 1.00 33.30 A ATOM 1976 CZ3 TRP A 39 −6.522−26.944 17.508 1.00 33.28 A ATOM 1977 CH2 TRP A 39 −5.902 −26.353 18.6271.00 33.07 A ATOM 1978 C TRP A 39 −11.305 −26.596 17.323 1.00 32.24 AATOM 1979 O TRP A 39 −10.653 −27.471 17.891 1.00 31.88 A ATOM 1980 N PROA 40 −12.437 −26.098 17.850 1.00 32.29 A ATOM 1981 CD PRO A 40 −13.335−25.084 17.264 1.00 32.39 A ATOM 1982 CA PRO A 40 −12.953 −26.557 19.1471.00 32.22 A ATOM 1983 CB PRO A 40 −14.347 −25.943 19.198 1.00 32.41 AATOM 1984 CG PRO A 40 −14.155 −24.651 18.462 1.00 32.65 A ATOM 1985 CPRO A 40 −12.975 −28.077 19.343 1.00 31.96 A ATOM 1986 O PRO A 40−12.489 −28.579 20.355 1.00 31.96 A ATOM 1987 N GLU A 41 −13.527 −28.81018.382 1.00 31.78 A ATOM 1988 CA GLU A 41 −13.599 −30.263 18.503 1.0031.71 A ATOM 1989 CB GLU A 41 −14.590 −30.831 17.477 1.00 32.59 A ATOM1990 CG GLU A 41 −16.039 −30.398 17.728 1.00 34.12 A ATOM 1991 CD GLU A41 −17.008 −30.864 16.651 1.00 34.74 A ATOM 1992 OE1 GLU A 41 −18.136−30.324 16.602 1.00 35.16 A ATOM 1993 OE2 GLU A 41 −16.650 −31.76215.859 1.00 35.71 A ATOM 1994 C GLU A 41 −12.248 −30.965 18.374 1.0031.20 A ATOM 1995 O GLU A 41 −12.026 −32.006 18.994 1.00 31.36 A ATOM1996 N ILE A 42 −11.341 −30.402 17.581 1.00 30.36 A ATOM 1997 CA ILE A42 −10.024 −31.008 17.404 1.00 29.44 A ATOM 1998 CB ILE A 42 −9.329−30.477 16.132 1.00 29.45 A ATOM 1999 CG2 ILE A 42 −7.893 −30.971 16.0701.00 29.10 A ATOM 2000 CG1 ILE A 42 −10.098 −30.946 14.896 1.00 29.17 AATOM 2001 CD1 ILE A 42 −9.533 −30.435 13.587 1.00 29.41 A ATOM 2002 CILE A 42 −9.133 −30.743 18.614 1.00 29.13 A ATOM 2003 O ILE A 42 −8.395−31.621 19.064 1.00 28.94 A ATOM 2004 N LYS A 43 −9.215 −29.527 19.1401.00 28.55 A ATOM 2005 CA LYS A 43 −8.427 −29.129 20.294 1.00 28.30 AATOM 2006 CB LYS A 43 −8.860 −27.739 20.757 1.00 28.78 A ATOM 2007 CGLYS A 43 −8.047 −27.185 21.911 1.00 29.29 A ATOM 2008 CD LYS A 43 −8.485−25.778 22.266 1.00 29.95 A ATOM 2009 CE LYS A 43 −7.585 −25.184 23.3321.00 30.31 A ATOM 2010 NZ LYS A 43 −7.992 −23.795 23.662 1.00 31.39 AATOM 2011 C LYS A 43 −8.554 −30.120 21.452 1.00 27.83 A ATOM 2012 O LYSA 43 −7.565 −30.471 22.088 1.00 27.33 A ATOM 2052 N GLY A 49 −3.879−29.189 23.684 1.00 18.08 A ATOM 2053 CA GLY A 49 −4.819 −28.316 23.0111.00 17.77 A ATOM 2054 C GLY A 49 −4.205 −27.233 22.144 1.00 17.36 AATOM 2055 O GLY A 49 −4.742 −26.134 22.055 1.00 17.62 A ATOM 2056 N LYSA 50 −3.087 −27.533 21.492 1.00 16.57 A ATOM 2057 CA LYS A 50 −2.444−26.544 20.635 1.00 15.44 A ATOM 2058 CB LYS A 50 −1.252 −25.901 21.3571.00 16.66 A ATOM 2059 CG LYS A 50 −1.576 −25.229 22.697 1.00 19.15 AATOM 2060 CD LYS A 50 −2.571 −24.078 22.546 1.00 20.62 A ATOM 2061 CELYS A 50 −2.752 −23.310 23.863 1.00 22.03 A ATOM 2062 NZ LYS A 50 −1.454−22.751 24.383 1.00 23.09 A ATOM 2063 C LYS A 50 −1.962 −27.136 19.3081.00 14.12 A ATOM 2064 O LYS A 50 −1.634 −28.319 19.214 1.00 12.86 AATOM 2065 N ILE A 51 −1.935 −26.300 18.280 1.00 12.71 A ATOM 2066 CA ILEA 51 −1.442 −26.709 16.976 1.00 11.10 A ATOM 2067 CB ILE A 51 −2.556−26.696 15.904 1.00 11.18 A ATOM 2068 CG2 ILE A 51 −3.365 −27.995 15.9811.00 9.64 A ATOM 2069 CG1 ILE A 51 −3.448 −25.464 16.085 1.00 11.01 AATOM 2070 CD1 ILE A 51 −4.506 −25.325 15.031 1.00 11.08 A ATOM 2071 CILE A 51 −0.361 −25.690 16.641 1.00 11.44 A ATOM 2072 O ILE A 51 −0.312−24.616 17.240 1.00 11.87 A ATOM 2073 N PRO A 52 0.490 −25.983 15.6511.00 10.86 A ATOM 2074 CD PRO A 52 1.653 −25.134 15.342 1.00 10.26 AATOM 2075 CA PRO A 52 0.506 −27.193 14.826 1.00 9.60 A ATOM 2076 CB PROA 52 1.479 −26.827 13.715 1.00 10.27 A ATOM 2077 CG PRO A 52 2.505−26.052 14.470 1.00 10.74 A ATOM 2078 C PRO A 52 0.917 −28.512 15.4731.00 9.74 A ATOM 2079 O PRO A 52 1.654 −28.551 16.457 1.00 9.94 A ATOM2080 N ILE A 53 0.429 −29.595 14.890 1.00 9.16 A ATOM 2081 CA ILE A 530.802 −30.928 15.316 1.00 9.11 A ATOM 2082 CB ILE A 53 −0.356 −31.72415.961 1.00 9.49 A ATOM 2083 CG2 ILE A 53 −0.587 −31.248 17.399 1.009.33 A ATOM 2084 CG1 ILE A 53 −1.625 −31.588 15.116 1.00 10.59 A ATOM2085 CD1 ILE A 53 −2.661 −32.627 15.451 1.00 10.74 A ATOM 2086 C ILE A53 1.209 −31.624 14.028 1.00 8.87 A ATOM 2087 O ILE A 53 0.795 −31.21712.937 1.00 8.80 A ATOM 2147 N HIS A 62 4.066 −32.477 18.677 1.00 7.17 AATOM 2148 CA HIS A 62 3.585 −31.113 18.831 1.00 7.13 A ATOM 2149 CB HISA 62 2.587 −30.991 20.005 1.00 6.95 A ATOM 2150 CG HIS A 62 3.182−31.270 21.350 1.00 7.27 A ATOM 2151 CD2 HIS A 62 3.456 −30.449 22.3921.00 6.74 A ATOM 2152 ND1 HIS A 62 3.557 −32.535 21.750 1.00 7.14 A ATOM2153 CE1 HIS A 62 4.030 −32.482 22.982 1.00 7.45 A ATOM 2154 NE2 HIS A62 3.981 −31.228 23.394 1.00 7.97 A ATOM 2155 C HIS A 62 4.749 −30.13419.018 1.00 6.81 A ATOM 2156 O HIS A 62 5.903 −30.550 19.138 1.00 6.11 AATOM 2157 N GLN A 63 4.416 −28.840 19.036 1.00 6.34 A ATOM 2158 CA GLN A63 5.371 −27.738 19.167 1.00 6.36 A ATOM 2159 CB GLN A 63 6.378 −27.99020.295 1.00 6.62 A ATOM 2160 CG GLN A 63 5.846 −27.668 21.677 1.00 6.95A ATOM 2161 CD GLN A 63 5.456 −26.197 21.848 1.00 7.39 A ATOM 2162 OE1GLN A 63 5.840 −25.338 21.058 1.00 7.03 A ATOM 2163 NE2 GLN A 63 4.702−25.909 22.906 1.00 7.11 A ATOM 2164 C GLN A 63 6.108 −27.532 17.8481.00 6.58 A ATOM 2165 O GLN A 63 6.976 −28.325 17.460 1.00 5.65 A ATOM2166 N SER A 64 5.756 −26.451 17.163 1.00 7.01 A ATOM 2167 CA SER A 646.327 −26.156 15.858 1.00 7.60 A ATOM 2168 CB SER A 64 5.830 −24.78815.369 1.00 7.93 A ATOM 2169 OG SER A 64 6.500 −23.724 16.016 1.00 10.49A ATOM 2170 C SER A 64 7.853 −26.230 15.726 1.00 7.47 A ATOM 2171 O SERA 64 8.355 −26.838 14.778 1.00 8.15 A ATOM 2172 N LEU A 65 8.590 −25.62516.659 1.00 7.41 A ATOM 2173 CA LEU A 65 10.057 −25.630 16.588 1.00 6.62A ATOM 2174 CB LEU A 65 10.635 −24.537 17.507 1.00 6.26 A ATOM 2175 CGLEU A 65 10.102 −23.122 17.220 1.00 6.77 A ATOM 2176 CD1 LEU A 65 10.889−22.083 18.008 1.00 7.45 A ATOM 2177 CD2 LEU A 65 10.218 −22.826 15.7271.00 6.34 A ATOM 2178 C LEU A 65 10.650 −26.997 16.928 1.00 6.30 A ATOM2179 O LEU A 65 11.690 −27.382 16.393 1.00 5.38 A ATOM 2386 N ASP A 9315.188 −19.341 18.472 1.00 6.02 A ATOM 2387 CA ASP A 93 14.502 −18.94519.704 1.00 6.44 A ATOM 2388 CB ASP A 93 15.115 −19.629 20.926 1.00 6.17A ATOM 2389 CG ASP A 93 14.656 −21.070 21.084 1.00 6.96 A ATOM 2390 OD1ASP A 93 15.143 −21.748 22.016 1.00 8.03 A ATOM 2391 OD2 ASP A 93 13.816−21.527 20.286 1.00 7.18 A ATOM 2392 C ASP A 93 14.500 −17.427 19.9101.00 6.65 A ATOM 2393 O ASP A 93 13.550 −16.869 20.470 1.00 6.96 A ATOM2394 N THR A 94 15.558 −16.761 19.467 1.00 6.46 A ATOM 2395 CA THR A 9415.605 −15.312 19.606 1.00 7.09 A ATOM 2396 CB THR A 94 16.967 −14.76719.156 1.00 7.44 A ATOM 2397 OG1 THR A 94 17.958 −15.187 20.105 1.008.81 A ATOM 2398 CG2 THR A 94 16.960 −13.229 19.084 1.00 8.28 A ATOM2399 C THR A 94 14.457 −14.732 18.760 1.00 6.91 A ATOM 2400 O THR A 9413.724 −13.845 19.206 1.00 7.60 A ATOM 2401 N LEU A 95 14.271 −15.26517.559 1.00 6.06 A ATOM 2402 CA LEU A 95 13.195 −14.795 16.687 1.00 6.05A ATOM 2403 CB LEU A 95 13.322 −15.419 15.294 1.00 5.72 A ATOM 2404 CGLEU A 95 14.587 −15.000 14.533 1.00 6.19 A ATOM 2405 CD1 LEU A 95 14.726−15.828 13.269 1.00 5.14 A ATOM 2406 CD2 LEU A 95 14.531 −13.509 14.2081.00 6.20 A ATOM 2407 C LEU A 95 11.835 −15.144 17.289 1.00 6.40 A ATOM2408 O LEU A 95 10.930 −14.310 17.332 1.00 6.49 A ATOM 2409 N ASP A 9611.705 −16.367 17.788 1.00 6.39 A ATOM 2410 CA ASP A 96 10.448 −16.80618.378 1.00 7.84 A ATOM 2411 CB ASP A 96 10.531 −18.280 18.762 1.00 7.75A ATOM 2412 CG ASP A 96 9.190 −18.956 18.699 1.00 7.99 A ATOM 2413 OD1ASP A 96 8.526 −18.824 17.650 1.00 8.64 A ATOM 2414 OD2 ASP A 96 8.805−19.612 19.685 1.00 7.98 A ATOM 2415 C ASP A 96 10.059 −15.970 19.6011.00 8.25 A ATOM 2416 O ASP A 96 8.886 −15.648 19.787 1.00 8.44 A ATOM2417 N ASP A 97 11.049 −15.622 20.422 1.00 8.47 A ATOM 2418 CA ASP A 9710.810 −14.799 21.601 1.00 9.21 A ATOM 2419 CB ASP A 97 12.129 −14.47322.322 1.00 9.43 A ATOM 2420 CG ASP A 97 12.692 −15.652 23.121 1.0010.37 A ATOM 2421 OD1 ASP A 97 13.867 −15.570 23.540 1.00 10.72 A ATOM2422 OD2 ASP A 97 11.974 −16.651 23.342 1.00 11.19 A ATOM 2423 C ASP A97 10.145 −13.487 21.161 1.00 9.58 A ATOM 2424 O ASP A 97 9.120 −13.09721.709 1.00 9.77 A ATOM 2425 N PHE A 98 10.726 −12.812 20.172 1.00 9.72A ATOM 2426 CA PHE A 98 10.162 −11.551 19.712 1.00 9.93 A ATOM 2427 CBPHE A 98 11.082 −10.888 18.683 1.00 10.00 A ATOM 2428 CG PHE A 98 10.641−9.507 18.285 1.00 10.18 A ATOM 2429 CD1 PHE A 98 10.605 −8.476 19.2221.00 10.49 A ATOM 2430 CD2 PHE A 98 10.236 −9.246 16.979 1.00 10.06 AATOM 2431 CE1 PHE A 98 10.164 −7.197 18.861 1.00 10.61 A ATOM 2432 CE2PHE A 98 9.798 −7.979 16.612 1.00 10.38 A ATOM 2433 CZ PHE A 98 9.762−6.954 17.551 1.00 10.19 A ATOM 2434 C PHE A 98 8.754 −11.721 19.1261.00 10.12 A ATOM 2435 O PHE A 98 7.838 −10.967 19.459 1.00 9.57 A ATOM2436 N MET A 99 8.572 −12.723 18.273 1.00 10.66 A ATOM 2437 CA MET A 997.266 −12.956 17.675 1.00 11.35 A ATOM 2438 CB MET A 99 7.319 −14.13716.697 1.00 11.47 A ATOM 2439 CG MET A 99 8.239 −13.935 15.491 1.0011.14 A ATOM 2440 SD MET A 99 7.912 −12.430 14.557 1.00 11.29 A ATOM2441 CE MET A 99 6.373 −12.849 13.740 1.00 10.00 A ATOM 2442 C MET A 996.198 −13.223 18.745 1.00 12.00 A ATOM 2443 O MET A 99 5.052 −12.80418.596 1.00 12.28 A ATOM 2444 N SER A 100 6.562 −13.909 19.823 1.0012.46 A ATOM 2445 CA SER A 100 5.579 −14.189 20.865 1.00 13.62 A ATOM2446 CB SER A 100 6.092 −15.288 21.808 1.00 13.99 A ATOM 2447 OG SER A100 6.241 −16.513 21.108 1.00 15.53 A ATOM 2448 C SER A 100 5.181−12.942 21.666 1.00 13.94 A ATOM 2449 O SER A 100 4.196 −12.971 22.4001.00 14.47 A ATOM 2450 N CYS A 101 5.935 −11.853 21.520 1.00 14.58 AATOM 2451 CA CYS A 101 5.634 −10.596 22.222 1.00 15.68 A ATOM 2452 CBCYS A 101 6.759 −9.571 22.047 1.00 16.12 A ATOM 2453 SG CYS A 101 8.291−9.874 22.933 1.00 20.40 A ATOM 2454 C CYS A 101 4.362 −9.950 21.6931.00 15.48 A ATOM 2455 O CYS A 101 3.715 −9.184 22.404 1.00 15.75 A ATOM2456 N PHE A 102 4.012 −10.245 20.445 1.00 15.64 A ATOM 2457 CA PHE A102 2.825 −9.646 19.849 1.00 15.94 A ATOM 2458 CB PHE A 102 2.898 −9.71218.321 1.00 14.57 A ATOM 2459 CG PHE A 102 4.035 −8.929 17.734 1.0013.99 A ATOM 2460 CD1 PHE A 102 5.336 −9.428 17.770 1.00 12.96 A ATOM2461 CD2 PHE A 102 3.812 −7.684 17.158 1.00 13.28 A ATOM 2462 CE1 PHE A102 6.393 −8.701 17.243 1.00 12.46 A ATOM 2463 CE2 PHE A 102 4.865−6.949 16.628 1.00 13.41 A ATOM 2464 CZ PHE A 102 6.159 −7.459 16.6711.00 12.82 A ATOM 2465 C PHE A 102 1.529 −10.290 20.321 1.00 16.74 AATOM 2466 O PHE A 102 1.422 −11.517 20.399 1.00 16.41 A ATOM 2467 N PROA 103 0.523 −9.460 20.642 1.00 17.53 A ATOM 2468 CD PRO A 103 0.599−7.989 20.671 1.00 17.55 A ATOM 2469 CA PRO A 103 −0.791 −9.916 21.1121.00 18.81 A ATOM 2470 CB PRO A 103 −1.372 −8.658 21.748 1.00 18.35 AATOM 2471 CG PRO A 103 −0.855 −7.591 20.841 1.00 17.64 A ATOM 2472 C PROA 103 −1.646 −10.424 19.954 1.00 19.69 A ATOM 2473 O PRO A 103 −2.663−9.827 19.613 1.00 20.09 A ATOM 2474 N TRP A 104 −1.221 −11.527 19.3531.00 21.16 A ATOM 2475 CA TRP A 104 −1.925 −12.097 18.215 1.00 22.57 AATOM 2476 CB TRP A 104 −1.215 −13.364 17.740 1.00 22.05 A ATOM 2477 CGTRP A 104 0.208 −13.135 17.325 1.00 22.03 A ATOM 2478 CD2 TRP A 1040.666 −12.577 16.085 1.00 22.05 A ATOM 2479 CE2 TRP A 104 2.076 −12.53016.144 1.00 22.03 A ATOM 2480 CE3 TRP A 104 0.022 −12.110 14.931 1.0021.92 A ATOM 2481 CD1 TRP A 104 1.324 −13.393 18.060 1.00 21.72 A ATOM2482 NE1 TRP A 104 2.449 −13.036 17.360 1.00 21.99 A ATOM 2483 CZ2 TRP A104 2.856 −12.037 15.092 1.00 22.09 A ATOM 2484 CZ3 TRP A 104 0.799−11.618 13.883 1.00 22.10 A ATOM 2485 CH2 TRP A 104 2.199 −11.587 13.9731.00 22.21 A ATOM 2486 C TRP A 104 −3.398 −12.404 18.462 1.00 23.87 AATOM 2487 O TRP A 104 −4.227 −12.208 17.580 1.00 23.92 A ATOM 2488 N ALAA 105 −3.725 −12.880 19.658 1.00 25.71 A ATOM 2489 CA ALA A 105 −5.110−13.223 19.973 1.00 27.71 A ATOM 2490 CB ALA A 105 −5.161 −14.573 20.6861.00 27.28 A ATOM 2491 C ALA A 105 −5.827 −12.168 20.814 1.00 28.94 AATOM 2492 O ALA A 105 −6.594 −12.503 21.714 1.00 29.77 A ATOM 2493 N GLUA 106 −5.580 −10.897 20.527 1.00 30.28 A ATOM 2494 CA GLU A 106 −6.227−9.825 21.272 1.00 31.40 A ATOM 2495 CB GLU A 106 −5.290 −8.622 21.3891.00 31.69 A ATOM 2496 CG GLU A 106 −5.919 −7.415 22.061 1.00 32.04 AATOM 2497 CD GLU A 106 −6.531 −7.755 23.407 1.00 32.68 A ATOM 2498 OE1GLU A 106 −5.780 −8.147 24.328 1.00 33.12 A ATOM 2499 OE2 GLU A 106−7.767 −7.636 23.540 1.00 32.39 A ATOM 2500 C GLU A 106 −7.529 −9.41020.589 1.00 32.24 A ATOM 2501 O GLU A 106 −7.526 −8.979 19.433 1.0031.93 A ATOM 2502 N LYS A 107 −8.640 −9.545 21.309 1.00 33.40 A ATOM2503 CA LYS A 107 −9.951 −9.194 20.768 1.00 34.44 A ATOM 2504 CB LYS A107 −11.064 −9.645 21.726 1.00 35.12 A ATOM 2505 CG LYS A 107 −11.028−11.140 22.042 1.00 36.21 A ATOM 2506 CD LYS A 107 −12.355 −11.67822.594 1.00 36.94 A ATOM 2507 CE LYS A 107 −12.840 −10.921 23.833 1.0037.48 A ATOM 2508 NZ LYS A 107 −13.493 −9.618 23.499 1.00 37.90 A ATOM2509 C LYS A 107 −10.082 −7.702 20.472 1.00 34.49 A ATOM 2510 O LYS A107 −10.542 −7.319 19.396 1.00 34.58 A ATOM 2511 N LYS A 108 −9.683−6.860 21.421 1.00 34.77 A ATOM 2512 CA LYS A 108 −9.755 −5.416 21.2081.00 34.85 A ATOM 2513 CB LYS A 108 −9.397 −4.654 22.488 1.00 35.43 AATOM 2514 CG LYS A 108 −10.511 −4.602 23.526 1.00 36.43 A ATOM 2515 CDLYS A 108 −10.639 −5.902 24.298 1.00 37.04 A ATOM 2516 CE LYS A 108−9.476 −6.082 25.262 1.00 37.43 A ATOM 2517 NZ LYS A 108 −9.527 −7.41125.947 1.00 37.89 A ATOM 2518 C LYS A 108 −8.796 −5.016 20.088 1.0034.70 A ATOM 2519 O LYS A 108 −7.578 −5.103 20.239 1.00 34.50 A ATOM2520 N GLN A 109 −9.359 −4.575 18.968 1.00 34.41 A ATOM 2521 CA GLN A109 −8.575 −4.174 17.806 1.00 34.31 A ATOM 2522 CB GLN A 109 −9.511−3.809 16.651 1.00 35.11 A ATOM 2523 CG GLN A 109 −8.806 −3.584 15.3271.00 36.38 A ATOM 2524 CD GLN A 109 −8.007 −4.800 14.893 1.00 37.34 AATOM 2525 OE1 GLN A 109 −8.525 −5.922 14.858 1.00 37.88 A ATOM 2526 NE2GLN A 109 −6.737 −4.586 14.560 1.00 37.71 A ATOM 2527 C GLN A 109 −7.632−3.006 18.082 1.00 33.82 A ATOM 2528 O GLN A 109 −6.437 −3.086 17.8021.00 33.77 A ATOM 2529 N ASP A 110 −8.178 −1.921 18.621 1.00 33.24 AATOM 2530 CA ASP A 110 −7.393 −0.731 18.926 1.00 32.17 A ATOM 2531 CBASP A 110 −8.290 0.339 19.561 1.00 33.29 A ATOM 2532 CG ASP A 110 −9.147−0.208 20.689 1.00 34.12 A ATOM 2533 OD1 ASP A 110 −8.607 −0.469 21.7851.00 34.82 A ATOM 2534 OD2 ASP A 110 −10.365 −0.383 20.474 1.00 35.05 AATOM 2535 C ASP A 110 −6.217 −1.045 19.845 1.00 30.99 A ATOM 2536 O ASPA 110 −5.103 −0.561 19.626 1.00 30.41 A ATOM 2537 N VAL A 111 −6.469−1.852 20.870 1.00 29.43 A ATOM 2538 CA VAL A 111 −5.430 −2.236 21.8151.00 28.27 A ATOM 2539 CB VAL A 111 −6.010 −3.086 22.964 1.00 28.68 AATOM 2540 CG1 VAL A 111 −4.891 −3.532 23.899 1.00 28.43 A ATOM 2541 CG2VAL A 111 −7.061 −2.285 23.718 1.00 28.82 A ATOM 2542 C VAL A 111 −4.373−3.061 21.089 1.00 27.11 A ATOM 2543 O VAL A 111 −3.176 −2.848 21.2581.00 26.42 A ATOM 2544 N LYS A 112 −4.832 −4.005 20.276 1.00 26.09 AATOM 2545 CA LYS A 112 −3.936 −4.866 19.518 1.00 25.03 A ATOM 2546 CBLYS A 112 −4.754 −5.880 18.717 1.00 25.17 A ATOM 2547 CG LYS A 112−3.932 −6.879 17.927 1.00 25.45 A ATOM 2548 CD LYS A 112 −4.832 −7.93217.297 1.00 25.91 A ATOM 2549 CE LYS A 112 −4.021 −8.973 16.535 1.0026.40 A ATOM 2550 NZ LYS A 112 −4.889 −10.025 15.934 1.00 26.69 A ATOM2551 C LYS A 112 −3.055 −4.044 18.580 1.00 24.09 A ATOM 2552 O LYS A 112−1.832 −4.200 18.567 1.00 23.73 A ATOM 2553 N GLU A 113 −3.685 −3.16117.810 1.00 22.88 A ATOM 2554 CA GLU A 113 −2.980 −2.314 16.853 1.0022.08 A ATOM 2555 CB GLU A 113 −3.993 −1.498 16.036 1.00 23.03 A ATOM2556 CG GLU A 113 −3.394 −0.676 14.915 1.00 24.94 A ATOM 2557 CD GLU A113 −4.453 −0.101 13.976 1.00 26.15 A ATOM 2558 OE1 GLU A 113 −5.181−0.894 13.332 1.00 26.50 A ATOM 2559 OE2 GLU A 113 −4.556 1.142 13.8811.00 27.05 A ATOM 2560 C GLU A 113 −1.973 −1.383 17.532 1.00 20.78 AATOM 2561 O GLU A 113 −0.874 −1.162 17.022 1.00 19.80 A ATOM 2562 N GLNA 114 −2.345 −0.839 18.684 1.00 19.79 A ATOM 2563 CA GLN A 114 −1.4500.047 19.406 1.00 19.27 A ATOM 2564 CB GLN A 114 −2.154 0.632 20.6341.00 20.01 A ATOM 2565 CG GLN A 114 −1.301 1.615 21.423 1.00 21.19 AATOM 2566 CD GLN A 114 −0.997 2.890 20.650 1.00 22.15 A ATOM 2567 OE1GLN A 114 −0.144 3.681 21.059 1.00 23.10 A ATOM 2568 NE2 GLN A 114−1.699 3.102 19.536 1.00 21.70 A ATOM 2569 C GLN A 114 −0.188 −0.70919.838 1.00 18.22 A ATOM 2570 O GLN A 114 0.927 −0.242 19.604 1.00 17.80A ATOM 2571 N MET A 115 −0.365 −1.877 20.452 1.00 17.56 A ATOM 2572 CAMET A 115 0.769 −2.676 20.908 1.00 17.24 A ATOM 2573 CB MET A 115 0.290−3.905 21.693 1.00 19.31 A ATOM 2574 CG MET A 115 1.431 −4.735 22.2691.00 21.86 A ATOM 2575 SD MET A 115 0.923 −5.795 23.655 1.00 26.35 AATOM 2576 CE MET A 115 0.941 −4.589 25.027 1.00 25.28 A ATOM 2577 C META 115 1.655 −3.122 19.744 1.00 15.84 A ATOM 2578 O MET A 115 2.882−3.125 19.860 1.00 15.55 A ATOM 2579 N PHE A 116 1.035 −3.509 18.6321.00 14.07 A ATOM 2580 CA PHE A 116 1.786 −3.928 17.452 1.00 13.26 AATOM 2581 CB PHE A 116 0.845 −4.301 16.300 1.00 12.53 A ATOM 2582 CG PHEA 116 0.588 −5.775 16.176 1.00 12.20 A ATOM 2583 CD1 PHE A 116 −0.130−6.453 17.154 1.00 12.43 A ATOM 2584 CD2 PHE A 116 1.076 −6.489 15.0891.00 12.72 A ATOM 2585 CE1 PHE A 116 −0.360 −7.817 17.052 1.00 12.44 AATOM 2586 CE2 PHE A 116 0.851 −7.864 14.974 1.00 12.31 A ATOM 2587 CZPHE A 116 0.131 −8.526 15.960 1.00 12.74 A ATOM 2588 C PHE A 116 2.677−2.775 17.002 1.00 12.47 A ATOM 2589 O PHE A 116 3.870 −2.948 16.7731.00 12.52 A ATOM 2876 N TYR A 152 13.612 −19.507 9.014 1.00 7.45 A ATOM2877 CA TYR A 152 12.780 −18.882 10.032 1.00 7.80 A ATOM 2878 CB TYR A152 13.127 −19.416 11.419 1.00 7.71 A ATOM 2879 CG TYR A 152 11.963−19.316 12.386 1.00 8.94 A ATOM 2880 CD1 TYR A 152 10.717 −19.858 12.0631.00 9.56 A ATOM 2881 CE1 TYR A 152 9.649 −19.802 12.961 1.00 9.81 AATOM 2882 CD2 TYR A 152 12.110 −18.706 13.630 1.00 9.51 A ATOM 2883 CE2TYR A 152 11.050 −18.642 14.534 1.00 9.37 A ATOM 2884 CZ TYR A 152 9.828−19.197 14.191 1.00 10.01 A ATOM 2885 OH TYR A 152 8.787 −19.193 15.1011.00 10.22 A ATOM 2886 C TYR A 152 12.871 −17.368 10.032 1.00 7.80 AATOM 2887 O TYR A 152 11.906 −16.685 10.363 1.00 7.64 A ATOM 2888 N TRPA 153 14.037 −16.848 9.671 1.00 7.83 A ATOM 2889 CA TRP A 153 14.217−15.409 9.615 1.00 8.29 A ATOM 2890 CB TRP A 153 15.675 −15.058 9.3231.00 8.19 A ATOM 2891 CG TRP A 153 15.826 −13.715 8.694 1.00 8.54 A ATOM2892 CD2 TRP A 153 15.414 −12.464 9.247 1.00 8.88 A ATOM 2893 CE2 TRP A153 15.716 −11.467 8.299 1.00 8.91 A ATOM 2894 CE3 TRP A 153 14.816−12.087 10.458 1.00 9.75 A ATOM 2895 CD1 TRP A 153 16.348 −13.438 7.4661.00 8.71 A ATOM 2896 NE1 TRP A 153 16.285 −12.087 7.219 1.00 9.04 AATOM 2897 CZ2 TRP A 153 15.440 −10.111 8.519 1.00 9.95 A ATOM 2898 CZ3TRP A 153 14.541 −10.734 10.676 1.00 9.92 A ATOM 2899 CH2 TRP A 15314.855 −9.766 9.708 1.00 9.14 A ATOM 2900 C TRP A 153 13.336 −14.8718.493 1.00 8.23 A ATOM 2901 O TRP A 153 12.676 −13.852 8.647 1.00 8.77 AATOM 2902 N GLU A 154 13.336 −15.572 7.364 1.00 8.71 A ATOM 2903 CA GLUA 154 12.547 −15.159 6.204 1.00 8.50 A ATOM 2904 CB GLU A 154 12.862−16.034 4.995 1.00 8.57 A ATOM 2905 CG GLU A 154 12.336 −15.455 3.6791.00 9.53 A ATOM 2906 CD GLU A 154 10.920 −15.883 3.350 1.00 8.58 A ATOM2907 OE1 GLU A 154 10.337 −15.318 2.400 1.00 9.21 A ATOM 2908 OE2 GLU A154 10.397 −16.785 4.019 1.00 8.79 A ATOM 2909 C GLU A 154 11.064−15.205 6.496 1.00 8.22 A ATOM 2910 O GLU A 154 10.310 −14.309 6.1021.00 8.84 A ATOM 2911 N ILE A 155 10.650 −16.258 7.191 1.00 7.89 A ATOM2912 CA ILE A 155 9.254 −16.444 7.547 1.00 6.85 A ATOM 2913 CB ILE A 1559.041 −17.887 8.105 1.00 7.23 A ATOM 2914 CG2 ILE A 155 7.742 −17.9758.898 1.00 6.59 A ATOM 2915 CG1 ILE A 155 9.067 −18.893 6.939 1.00 7.31A ATOM 2916 CD1 ILE A 155 9.155 −20.382 7.343 1.00 5.54 A ATOM 2917 CILE A 155 8.816 −15.378 8.568 1.00 7.33 A ATOM 2918 O ILE A 155 7.801−14.702 8.375 1.00 6.57 A ATOM 2919 N CYS A 156 9.601 −15.196 9.628 1.007.49 A ATOM 2920 CA CYS A 156 9.245 −14.209 10.638 1.00 7.46 A ATOM 2921CB CYS A 156 10.227 −14.252 11.818 1.00 7.91 A ATOM 2922 SG CYS A 15610.226 −15.769 12.755 1.00 8.41 A ATOM 2923 C CYS A 156 9.230 −12.79910.029 1.00 7.56 A ATOM 2924 O CYS A 156 8.238 −12.075 10.148 1.00 7.15A ATOM 2925 N SER A 157 10.296 −12.427 9.319 1.00 7.31 A ATOM 2926 CASER A 157 10.345 −11.095 8.733 1.00 7.15 A ATOM 2927 CB SER A 157 11.739−10.802 8.137 1.00 6.90 A ATOM 2928 OG SER A 157 12.045 −11.626 7.0271.00 5.72 A ATOM 2929 C SER A 157 9.226 −10.893 7.706 1.00 7.42 A ATOM2930 O SER A 157 8.700 −9.793 7.591 1.00 7.72 A ATOM 2931 N THR A 1588.831 −11.938 6.980 1.00 7.58 A ATOM 2932 CA THR A 158 7.744 −11.7626.012 1.00 8.17 A ATOM 2933 CB THR A 158 7.434 −13.070 5.248 1.00 8.62 AATOM 2934 OG1 THR A 158 8.325 −13.172 4.128 1.00 9.05 A ATOM 2935 CG2THR A 158 5.989 −13.090 4.742 1.00 8.43 A ATOM 2936 C THR A 158 6.491−11.257 6.733 1.00 8.44 A ATOM 2937 O THR A 158 5.843 −10.317 6.278 1.007.98 A ATOM 2938 N THR A 159 6.178 −11.848 7.881 1.00 8.66 A ATOM 2939CA THR A 159 5.008 −11.421 8.630 1.00 9.74 A ATOM 2940 CB THR A 1594.661 −12.441 9.728 1.00 11.00 A ATOM 2941 OG1 THR A 159 4.147 −13.6339.113 1.00 11.94 A ATOM 2942 CG2 THR A 159 3.603 −11.874 10.663 1.0011.12 A ATOM 2943 C THR A 159 5.136 −10.016 9.248 1.00 9.29 A ATOM 2944O THR A 159 4.201 −9.222 9.163 1.00 9.32 A ATOM 2945 N LEU A 160 6.287−9.707 9.850 1.00 9.10 A ATOM 2946 CA LEU A 160 6.509 −8.394 10.464 1.008.76 A ATOM 2947 CB LEU A 160 7.887 −8.342 11.143 1.00 8.08 A ATOM 2948CG LEU A 160 8.152 −9.296 12.318 1.00 8.40 A ATOM 2949 CD1 LEU A 1609.616 −9.250 12.706 1.00 7.66 A ATOM 2950 CD2 LEU A 160 7.259 −8.92513.491 1.00 7.69 A ATOM 2951 C LEU A 160 6.424 −7.279 9.417 1.00 8.80 AATOM 2952 O LEU A 160 5.912 −6.192 9.691 1.00 8.81 A ATOM 2953 N LEU A161 6.946 −7.553 8.226 1.00 9.13 A ATOM 2954 CA LEU A 161 6.921 −6.5867.131 1.00 9.84 A ATOM 2955 CB LEU A 161 7.637 −7.159 5.905 1.00 9.15 AATOM 2956 CG LEU A 161 9.144 −6.881 5.882 1.00 9.55 A ATOM 2957 CD1 LEUA 161 9.822 −7.612 4.700 1.00 9.05 A ATOM 2958 CD2 LEU A 161 9.351−5.388 5.757 1.00 8.83 A ATOM 2959 C LEU A 161 5.495 −6.184 6.768 1.0010.43 A ATOM 2960 O LEU A 161 5.262 −5.090 6.249 1.00 10.78 A ATOM 2961N VAL A 162 4.542 −7.068 7.055 1.00 10.57 A ATOM 2962 CA VAL A 162 3.137−6.794 6.776 1.00 11.31 A ATOM 2963 CB VAL A 162 2.244 −8.045 7.041 1.0011.09 A ATOM 2964 CG1 VAL A 162 0.770 −7.682 6.916 1.00 12.11 A ATOM2965 CG2 VAL A 162 2.585 −9.147 6.047 1.00 11.31 A ATOM 2966 C VAL A 1622.660 −5.648 7.662 1.00 11.94 A ATOM 2967 O VAL A 162 1.909 −4.789 7.2141.00 12.85 A ATOM 2968 N PHE A 163 3.104 −5.622 8.916 1.00 12.19 A ATOM2969 CA PHE A 163 2.681 −4.561 9.825 1.00 12.54 A ATOM 2970 CB PHE A 1632.500 −5.112 11.239 1.00 13.07 A ATOM 2971 CG PHE A 163 1.527 −6.24811.321 1.00 14.49 A ATOM 2972 CD1 PHE A 163 1.959 −7.555 11.156 1.0014.30 A ATOM 2973 CD2 PHE A 163 0.168 −6.007 11.532 1.00 14.47 A ATOM2974 CE1 PHE A 163 1.058 −8.618 11.197 1.00 15.26 A ATOM 2975 CE2 PHE A163 −0.743 −7.061 11.574 1.00 15.43 A ATOM 2976 CZ PHE A 163 −0.297−8.371 11.406 1.00 14.83 A ATOM 2977 C PHE A 163 3.625 −3.362 9.868 1.0012.48 A ATOM 2978 O PHE A 163 3.233 −2.280 10.305 1.00 12.19 A ATOM 3252N THR A 197 −2.372 −16.130 2.207 1.00 8.89 A ATOM 3253 CA THR A 197−3.090 −15.716 3.399 1.00 9.12 A ATOM 3254 CB THR A 197 −3.159 −16.8544.438 1.00 8.54 A ATOM 3255 OG1 THR A 197 −1.826 −17.241 4.803 1.00 7.22A ATOM 3256 CG2 THR A 197 −3.891 −18.055 3.859 1.00 8.20 A ATOM 3257 CTHR A 197 −2.349 −14.557 4.045 1.00 10.07 A ATOM 3258 O THR A 197 −1.153−14.380 3.829 1.00 9.98 A ATOM 3259 N LYS A 198 −3.063 −13.756 4.8211.00 11.83 A ATOM 3260 CA LYS A 198 −2.431 −12.648 5.525 1.00 14.16 AATOM 3261 CB LYS A 198 −3.407 −11.497 5.746 1.00 14.77 A ATOM 3262 CGLYS A 198 −2.803 −10.367 6.571 1.00 16.50 A ATOM 3263 CD LYS A 198−3.868 −9.483 7.196 1.00 17.64 A ATOM 3264 CE LYS A 198 −3.217 −8.3618.008 1.00 18.15 A ATOM 3265 NZ LYS A 198 −4.215 −7.462 8.646 1.00 18.92A ATOM 3266 C LYS A 198 −2.042 −13.213 6.882 1.00 15.13 A ATOM 3267 OLYS A 198 −2.869 −13.236 7.788 1.00 17.31 A ATOM 3268 N LEU A 199 −0.803−13.670 7.005 1.00 14.65 A ATOM 3269 CA LEU A 199 −0.257 −14.254 8.2341.00 13.81 A ATOM 3270 CB LEU A 199 −1.137 −13.966 9.468 1.00 15.00 AATOM 3271 CG LEU A 199 −1.354 −12.517 9.953 1.00 15.52 A ATOM 3272 CD1LEU A 199 −2.352 −12.514 11.110 1.00 15.65 A ATOM 3273 CD2 LEU A 199−0.032 −11.901 10.400 1.00 16.55 A ATOM 3274 C LEU A 199 −0.078 −15.7708.070 1.00 13.40 A ATOM 3275 O LEU A 199 0.673 −16.360 8.862 1.00 12.28A ATOM 3276 OXT LEU A 199 −0.695 −16.347 7.147 1.00 12.25 A ATOM 6573 N1GSH F 200 4.240 −22.620 20.817 1.00 44.60 F ATOM 6574 CA1 GSH F 2003.413 −23.575 20.073 1.00 44.99 F ATOM 6575 C1 GSH F 200 4.146 −24.14218.822 1.00 44.16 F ATOM 6576 O11 GSH F 200 5.277 −23.724 18.545 1.0044.01 F ATOM 6577 O12 GSH F 200 3.502 −25.050 18.113 1.00 43.49 F ATOM6578 CB1 GSH F 200 2.101 −22.895 19.661 1.00 45.74 F ATOM 6579 CG1 GSH F200 1.180 −22.538 20.853 1.00 46.69 F ATOM 6580 CD1 GSH F 200 0.010−21.712 20.254 1.00 47.11 F ATOM 6581 OE1 GSH F 200 −0.142 −20.53020.586 1.00 47.97 F ATOM 6582 N2 GSH F 200 −0.754 −22.340 19.334 1.0047.00 F ATOM 6583 CA2 GSH F 200 −1.817 −21.594 18.641 1.00 46.63 F ATOM6584 C2 GSH F 200 −3.172 −22.214 18.985 1.00 46.78 F ATOM 6585 O2 GSH F200 −3.381 −23.428 18.891 1.00 46.26 F ATOM 6586 CB2 GSH F 200 −1.659−21.704 17.108 1.00 46.61 F ATOM 6587 SG2 GSH F 200 −0.726 −20.33416.354 1.00 45.55 F ATOM 6588 N3 GSH F 200 −4.138 −21.341 19.347 1.0047.03 F ATOM 6589 CA3 GSH F 200 −5.549 −21.727 19.555 1.00 47.63 F ATOM6590 C3 GSH F 200 −5.805 −21.983 21.029 1.00 47.96 F ATOM 6591 O31 GSH F200 −6.963 −22.325 21.339 1.00 48.33 F ATOM 6592 O32 GSH F 200 −4.849−21.855 21.833 1.00 48.13 F ATOM 6684 C1 CBD V 201 1.320 −16.944 18.4461.00 55.65 V ATOM 6685 SA CBD V 201 0.790 −17.122 20.115 1.00 56.02 VATOM 6686 O1A CBD V 201 1.575 −18.205 20.799 1.00 55.76 V ATOM 6687 O2ACBD V 201 −0.636 −17.464 19.966 1.00 55.91 V ATOM 6688 O3A CBD V 2011.221 −15.829 20.717 1.00 55.92 V ATOM 6689 C2 CBD V 201 2.711 −17.02718.129 1.00 55.38 V ATOM 6690 N2 CBD V 201 3.702 −17.265 19.274 1.0055.19 V ATOM 6691 C3 CBD V 201 3.112 −16.894 16.760 1.00 55.20 V ATOM6692 C4 CBD V 201 4.532 −16.974 16.323 1.00 54.93 V ATOM 6693 O4 CBD V201 5.374 −17.167 17.212 1.00 55.39 V ATOM 6694 C5 CBD V 201 5.017−16.849 14.925 1.00 54.45 V ATOM 6695 C6 CBD V 201 6.495 −16.945 14.5091.00 54.14 V ATOM 6696 C7 CBD V 201 6.812 −16.806 13.140 1.00 53.94 VATOM 6697 C8 CBD V 201 5.803 −16.585 12.172 1.00 53.98 V ATOM 6698 C9CBD V 201 4.432 −16.493 12.529 1.00 54.22 V ATOM 6699 C10 CBD V 2014.023 −16.624 13.897 1.00 54.48 V ATOM 6700 C11 CBD V 201 2.621 −16.54314.333 1.00 54.89 V ATOM 6701 O11 CBD V 201 1.771 −16.353 13.468 1.0054.55 V ATOM 6702 C12 CBD V 201 2.094 −16.666 15.725 1.00 55.45 V ATOM6703 C13 CBD V 201 0.676 −16.584 16.095 1.00 56.18 V ATOM 6704 C14 CBD V201 0.298 −16.725 17.474 1.00 55.98 V ATOM 6705 NB CBD V 201 −0.387−16.360 15.063 1.00 57.55 V ATOM 6706 CB1 CBD V 201 −4.096 −17.06915.898 1.00 61.45 V ATOM 6707 SB CBD V 201 −5.117 −18.384 16.588 1.0062.03 V ATOM 6708 O1B CBD V 201 −5.591 −17.837 17.918 1.00 62.06 V ATOM6709 O2B CBD V 201 −4.217 −19.550 16.781 1.00 62.13 V ATOM 6710 O3B CBDV 201 −6.221 −18.727 15.629 1.00 61.84 V ATOM 6711 CB2 CBD V 201 −4.648−15.806 15.457 1.00 61.61 V ATOM 6712 CB3 CBD V 201 −3.798 −14.78314.909 1.00 60.85 V ATOM 6713 CB4 CBD V 201 −2.415 −14.973 14.785 1.0059.79 V ATOM 6714 CB5 CBD V 201 −1.838 −16.208 15.214 1.00 59.24 V ATOM6715 CB6 CBD V 201 −2.667 −17.266 15.769 1.00 60.28 V ATOM 6716 NC CBD V201 −6.100 −15.699 15.626 1.00 62.61 V ATOM 6717 NC1 CBD V 201 −7.272−13.869 16.843 1.00 64.01 V ATOM 6718 CC2 CBD V 201 −7.958 −12.67716.830 1.00 64.30 V ATOM 6719 XCL CBD V 201 −8.536 −11.955 18.433 1.0064.97 V ATOM 6720 NC3 CBD V 201 −8.179 −12.086 15.587 1.00 64.60 V ATOM6721 CC4 CBD V 201 −7.742 −12.647 14.411 1.00 64.72 V ATOM 6722 NC5 CBDV 201 −7.067 −13.826 14.459 1.00 64.27 V ATOM 6723 CC6 CBD V 201 −6.835−14.427 15.666 1.00 63.60 V ATOM 6724 ND CBD V 201 −7.999 −11.990 13.1181.00 65.16 V ATOM 6725 CD1 CBD V 201 −6.460 −11.914 11.166 1.00 65.80 VATOM 6726 SD CBD V 201 −5.663 −10.543 12.000 1.00 66.14 V ATOM 6727 O1DCBD V 201 −4.963 −11.035 13.249 1.00 66.20 V ATOM 6728 O2D CBD V 201−6.740 −9.533 12.229 1.00 66.14 V ATOM 6729 O3D CBD V 201 −4.469 −9.96711.283 1.00 66.06 V ATOM 6730 CD2 CBD V 201 −7.612 −12.553 11.819 1.0065.58 V ATOM 6731 CD3 CBD V 201 −8.282 −13.667 11.168 1.00 65.50 V ATOM6732 CD4 CBD V 201 −7.820 −14.138 9.898 1.00 65.62 V ATOM 6733 CD5 CBD V201 −6.689 −13.516 9.253 1.00 65.58 V ATOM 6734 CD6 CBD V 201 −6.009−12.418 9.867 1.00 65.66 V ATOM 6736 CA + 2 CA2 M 902 10.668 −20.78323.896 1.00 51.04 M ATOM 6737 OH2 WAT S 1 1.351 −21.691 3.667 1.00 7.98S ATOM 6739 OH2 WAT S 3 −1.239 −27.422 7.740 1.00 3.33 S ATOM 6740 OH2WAT S 4 8.134 −25.070 19.531 1.00 9.51 S ATOM 6743 OH2 WAT S 7 6.599−20.828 11.162 1.00 4.11 S ATOM 6747 OH2 WAT S 11 5.286 −16.048 7.2351.00 3.73 S ATOM 6751 OH2 WAT S 15 6.780 −21.479 14.227 1.00 6.02 S ATOM6758 OH2 WAT S 22 0.702 −16.833 2.360 1.00 8.75 S ATOM 6760 OH2 WAT S 247.629 −15.477 2.582 1.00 9.74 S ATOM 6761 OH2 WAT S 25 −2.129 −33.87312.001 1.00 6.94 S ATOM 6772 OH2 WAT S 36 0.027 −13.756 1.035 1.00 15.53S ATOM 6773 OH2 WAT S 37 2.414 −15.170 10.370 1.00 10.38 S ATOM 6777 OH2WAT S 42 9.861 −20.611 21.788 1.00 19.36 S ATOM 6782 OH2 WAT S 47 −0.738−19.696 3.763 1.00 7.26 S ATOM 6786 OH2 WAT S 51 −8.079 −21.562 9.2911.00 11.54 S ATOM 6798 OH2 WAT S 63 11.971 −27.063 20.805 1.00 13.89 SATOM 6799 OH2 WAT S 64 −6.746 −29.289 4.136 1.00 17.17 S ATOM 6806 OH2WAT S 71 2.082 −27.303 18.951 1.00 6.50 S ATOM 6808 OH2 WAT S 73 6.370−34.029 20.049 1.00 7.66 S ATOM 6833 OH2 WAT S 98 −0.925 −29.526 21.4871.00 8.88 S ATOM 6873 OH2 WAT S 138 12.612 −27.001 23.449 1.00 21.34 SATOM 6881 OH2 WAT S 146 1.862 −24.047 27.300 1.00 13.69 S ATOM 6900 OH2WAT S 165 8.353 −19.515 24.914 1.00 21.77 S ATOM 6940 OH2 WAT S 205−5.859 −14.566 5.222 1.00 13.11 S ATOM 6972 OH2 WAT S 237 −2.575 −19.55821.111 1.00 44.73 S ATOM 6992 OH2 WAT S 257 −8.895 −24.364 5.325 1.0026.95 S ATOM 6996 OH2 WAT S 261 4.413 −17.589 25.511 1.00 30.40 S ATOM7000 OH2 WAT S 265 −5.639 −28.605 26.537 1.00 35.00 S ATOM 7015 OH2 WATS 280 −6.647 −16.720 1.613 1.00 29.73 S ATOM 7031 OH2 WAT S 296 13.593−19.947 25.168 1.00 25.03 S ATOM 7053 OH2 WAT S 318 6.658 −19.330 21.2201.00 29.42 S ATOM 7057 OH2 WAT S 322 7.702 −22.083 20.657 1.00 26.23 SATOM 7060 OH2 WAT S 325 13.812 −24.922 22.589 1.00 25.62 S ATOM 7066 OH2WAT S 331 −3.023 −35.741 20.966 1.00 51.90 S ATOM 7071 OH2 WAT S 3368.646 −22.439 23.070 1.00 32.36 S ATOM 7117 OH2 WAT S 383 −7.864 −19.60718.001 1.00 49.01 S ATOM 7119 OH2 WAT S 385 12.122 −19.312 22.304 1.0036.04 S ATOM 7149 OH2 WAT S 415 4.500 −17.354 9.500 1.00 17.11 S ATOM7151 OH2 WAT S 417 3.003 −10.979 2.789 1.00 8.57 S ATOM 7161 OH2 WAT S427 1.666 −28.319 21.869 1.00 9.23 S ATOM 7173 OH2 WAT S 439 1.707−26.590 23.994 1.00 20.49 S ATOM 7175 OH2 WAT S 441 −7.142 −12.553 6.1811.00 27.77 S ATOM 7217 OH2 WAT S 483 −1.287 −25.245 26.731 1.00 38.16 SATOM 7239 OH2 WAT S 505 8.962 −18.324 22.747 1.00 40.69 S ATOM 7269 OH2WAT S 535 −8.231 −19.382 10.779 1.00 39.27 S ATOM 7291 OH2 WAT S 557−7.790 −15.423 3.534 1.00 48.88 S ATOM 7294 OH2 WAT S 560 −6.131 −17.0426.655 1.00 28.01 S ATOM 7305 OH2 WAT S 571 −5.344 −20.658 29.405 1.0033.64 S ATOM 7319 OH2 WAT S 585 −8.529 −10.641 23.648 1.00 36.23 S ATOM7335 OH2 WAT S 601 13.245 −24.342 20.045 1.00 20.43 S ATOM 7341 OH2 WATS 607 15.091 −23.061 18.509 1.00 28.00 S ATOM 7342 OH2 WAT S 608 2.114−23.889 24.521 1.00 24.13 S ATOM 7354 OH2 WAT S 620 −5.822 −33.78212.796 1.00 39.40 S ATOM 7412 OH2 WAT S 679 −4.210 −15.053 7.903 1.007.85 S ATOM 7416 OH2 WAT S 683 −11.812 −20.860 17.588 1.00 35.78 S ATOM7418 OH2 WAT S 685 −5.319 −36.445 17.400 1.00 36.65 S ATOM 7432 OH2 WATS 701 0.414 −10.954 3.856 1.00 3.57 S ATOM 7433 OH2 WAT S 702 3.171−13.470 2.015 1.00 31.21 S ATOM 7518 OH2 WAT S 792 −6.880 −19.345 1.0641.00 28.83 S ATOM 7544 OH2 WAT S 818 −14.589 −21.459 10.093 1.00 28.52 SATOM 7546 OH2 WAT S 820 −15.291 −27.899 16.026 1.00 38.45 S ATOM 7576OH2 WAT S 850 4.135 −19.875 21.107 1.00 51.02 S ATOM 7581 OH2 WAT S 8555.075 −11.173 29.078 1.00 44.63 S ATOM 7582 OH2 WAT S 856 −1.969 −27.09328.386 1.00 36.21 S ATOM 7590 OH2 WAT S 864 1.742 −9.916 24.316 1.0049.81 S ATOM 7591 OH2 WAT S 865 6.598 −16.698 4.969 1.00 27.41 S

TABLE 8 Three-dimensional structural coordinate of the complex of humanhematopoietic PGDS (SEQ ID NO: 1) with magnesium, glutathione and4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)- propyl}piperidine (HQL-79) ATOM4966 N TYR A 8 17.463 −2.741 10.967 1.00 2.30 A ATOM 4967 CA TYR A 816.069 −2.648 11.384 1.00 2.27 A ATOM 4968 CB TYR A 8 15.463 −1.31110.947 1.00 1.93 A ATOM 4969 CG TYR A 8 14.123 −1.007 11.579 1.00 1.75 AATOM 4970 CD1 TYR A 8 13.996 −0.888 12.962 1.00 1.76 A ATOM 4971 CE1 TYRA 8 12.771 −0.568 13.551 1.00 1.82 A ATOM 4972 CD2 TYR A 8 12.987 −0.80310.792 1.00 1.81 A ATOM 4973 CE2 TYR A 8 11.762 −0.479 11.366 1.00 2.19A ATOM 4974 CZ TYR A 8 11.658 −0.360 12.748 1.00 1.84 A ATOM 4975 OH TYRA 8 10.456 −0.003 13.318 1.00 2.39 A ATOM 4976 C TYR A 8 15.320 −3.78610.709 1.00 2.74 A ATOM 4977 O TYR A 8 15.902 −4.543 9.939 1.00 2.59 AATOM 4978 N PHE A 9 14.033 −3.916 11.011 1.00 3.54 A ATOM 4979 CA PHE A9 13.216 −4.945 10.378 1.00 4.12 A ATOM 4980 CB PHE A 9 11.873 −5.07911.102 1.00 4.53 A ATOM 4981 CG PHE A 9 11.981 −5.579 12.511 1.00 4.71 AATOM 4982 CD1 PHE A 9 11.552 −4.791 13.577 1.00 5.32 A ATOM 4983 CD2 PHEA 9 12.499 −6.844 12.777 1.00 5.02 A ATOM 4984 CE1 PHE A 9 11.639 −5.25614.889 1.00 5.60 A ATOM 4985 CE2 PHE A 9 12.589 −7.316 14.085 1.00 5.47A ATOM 4986 CZ PHE A 9 12.158 −6.521 15.142 1.00 5.95 A ATOM 4987 C PHEA 9 12.946 −4.517 8.936 1.00 4.36 A ATOM 4988 O PHE A 9 13.277 −3.3988.532 1.00 4.11 A ATOM 4989 N ASN A 10 12.354 −5.405 8.146 1.00 4.68 AATOM 4990 CA ASN A 10 12.026 −5.046 6.778 1.00 5.42 A ATOM 4991 CB ASN A10 11.933 −6.278 5.880 1.00 5.82 A ATOM 4992 CG ASN A 10 11.502 −5.9334.465 1.00 6.24 A ATOM 4993 OD1 ASN A 10 11.787 −4.841 3.954 1.00 6.66 AATOM 4994 ND2 ASN A 10 10.822 −6.869 3.814 1.00 7.65 A ATOM 4995 C ASN A10 10.694 −4.319 6.813 1.00 5.70 A ATOM 4996 O ASN A 10 9.636 −4.8926.537 1.00 5.50 A ATOM 4997 N MET A 11 10.763 −3.054 7.208 1.00 6.01 AATOM 4998 CA MET A 11 9.597 −2.189 7.287 1.00 6.18 A ATOM 4999 CB MET A11 8.725 −2.548 8.500 1.00 9.09 A ATOM 5000 CG MET A 11 9.416 −2.5859.840 1.00 11.64 A ATOM 5001 SD MET A 11 8.242 −3.077 11.159 1.00 15.13A ATOM 5002 CE MET A 11 8.390 −4.861 11.133 1.00 14.75 A ATOM 5003 C META 11 10.072 −0.749 7.378 1.00 5.10 A ATOM 5004 O MET A 11 11.250 −0.5027.633 1.00 4.65 A ATOM 5005 N ARG A 12 9.168 0.193 7.132 1.00 4.17 AATOM 5006 CA ARG A 12 9.518 1.607 7.220 1.00 3.48 A ATOM 5007 CB ARG A12 8.395 2.484 6.640 1.00 3.58 A ATOM 5008 CG ARG A 12 8.129 2.254 5.1471.00 4.20 A ATOM 5009 CD ARG A 12 7.130 3.273 4.574 1.00 4.87 A ATOM5010 NE ARG A 12 5.888 3.302 5.344 1.00 5.23 A ATOM 5011 CZ ARG A 124.941 2.372 5.278 1.00 5.80 A ATOM 5012 NH1 ARG A 12 5.080 1.336 4.4661.00 5.95 A ATOM 5013 NH2 ARG A 12 3.865 2.465 6.052 1.00 5.74 A ATOM5014 C ARG A 12 9.725 1.891 8.704 1.00 2.96 A ATOM 5015 O ARG A 1210.844 2.170 9.144 1.00 2.74 A ATOM 5016 N GLY A 13 8.639 1.808 9.4661.00 2.56 A ATOM 5017 CA GLY A 13 8.697 2.009 10.904 1.00 2.19 A ATOM5018 C GLY A 13 9.591 3.120 11.415 1.00 2.22 A ATOM 5019 O GLY A 139.625 4.212 10.850 1.00 2.01 A ATOM 5020 N ARG A 14 10.321 2.833 12.4891.00 2.32 A ATOM 5021 CA ARG A 14 11.192 3.823 13.108 1.00 2.60 A ATOM5022 CB ARG A 14 11.457 3.436 14.570 1.00 2.99 A ATOM 5023 CG ARG A 1410.223 3.584 15.442 1.00 4.04 A ATOM 5024 CD ARG A 14 10.492 3.26516.906 1.00 5.12 A ATOM 5025 NE ARG A 14 9.320 3.584 17.718 1.00 6.44 AATOM 5026 CZ ARG A 14 8.960 4.815 18.073 1.00 7.09 A ATOM 5027 NH1 ARG A14 9.688 5.867 17.709 1.00 7.50 A ATOM 5028 NH2 ARG A 14 7.841 4.99818.765 1.00 7.96 A ATOM 5029 C ARG A 14 12.510 4.077 12.392 1.00 2.41 AATOM 5030 O ARG A 14 13.238 4.997 12.750 1.00 2.83 A ATOM 5031 N ALA A15 12.822 3.277 11.378 1.00 2.21 A ATOM 5032 CA ALA A 15 14.068 3.48410.648 1.00 1.80 A ATOM 5033 CB ALA A 15 14.627 2.144 10.156 1.00 2.27 AATOM 5034 C ALA A 15 13.858 4.405 9.458 1.00 1.82 A ATOM 5035 O ALA A 1514.815 4.976 8.938 1.00 1.57 A ATOM 5036 N GLU A 16 12.610 4.575 9.0331.00 1.93 A ATOM 5037 CA GLU A 16 12.359 5.372 7.840 1.00 1.94 A ATOM5038 CB GLU A 16 10.870 5.346 7.482 1.00 2.14 A ATOM 5039 CG GLU A 1610.579 5.687 6.016 1.00 2.49 A ATOM 5040 CD GLU A 16 11.126 4.665 5.0111.00 3.04 A ATOM 5041 OE1 GLU A 16 11.667 3.615 5.422 1.00 3.42 A ATOM5042 OE2 GLU A 16 11.008 4.916 3.793 1.00 3.55 A ATOM 5043 C GLU A 1612.875 6.801 7.878 1.00 1.89 A ATOM 5044 O GLU A 16 13.356 7.302 6.8661.00 1.73 A ATOM 5045 N ILE A 17 12.807 7.460 9.030 1.00 1.19 A ATOM5046 CA ILE A 17 13.306 8.825 9.107 1.00 1.35 A ATOM 5047 CB ILE A 1713.031 9.454 10.510 1.00 1.50 A ATOM 5048 CG2 ILE A 17 13.702 8.64911.614 1.00 1.52 A ATOM 5049 CG1 ILE A 17 13.514 10.909 10.532 1.00 1.26A ATOM 5050 CD1 ILE A 17 12.833 11.795 9.501 1.00 1.74 A ATOM 5051 C ILEA 17 14.807 8.856 8.760 1.00 1.44 A ATOM 5052 O ILE A 17 15.275 9.7758.079 1.00 2.26 A ATOM 5242 N TRP A 39 16.279 −11.644 14.583 1.00 11.83A ATOM 5243 CA TRP A 39 16.330 −10.580 15.586 1.00 11.41 A ATOM 5244 CBTRP A 39 14.938 −9.947 15.714 1.00 10.48 A ATOM 5245 CG TRP A 39 14.752−8.981 16.856 1.00 9.62 A ATOM 5246 CD2 TRP A 39 15.630 −7.913 17.2561.00 9.22 A ATOM 5247 CE2 TRP A 39 15.022 −7.269 18.356 1.00 9.06 A ATOM5248 CE3 TRP A 39 16.865 −7.439 16.793 1.00 8.94 A ATOM 5249 CD1 TRP A39 13.687 −8.935 17.705 1.00 9.52 A ATOM 5250 NE1 TRP A 39 13.842 −7.91518.607 1.00 9.30 A ATOM 5251 CZ2 TRP A 39 15.608 −6.173 19.005 1.00 8.71A ATOM 5252 CZ3 TRP A 39 17.450 −6.345 17.442 1.00 8.93 A ATOM 5253 CH2TRP A 39 16.817 −5.729 18.536 1.00 8.40 A ATOM 5254 C TRP A 39 16.848−11.032 16.960 1.00 11.66 A ATOM 5255 O TRP A 39 17.710 −10.382 17.5471.00 11.72 A ATOM 5256 N PRO A 40 16.337 −12.156 17.487 1.00 12.01 AATOM 5257 CD PRO A 40 15.261 −13.023 16.971 1.00 12.11 A ATOM 5258 CAPRO A 40 16.795 −12.629 18.799 1.00 12.31 A ATOM 5259 CB PRO A 40 16.171−14.016 18.894 1.00 12.32 A ATOM 5260 CG PRO A 40 14.862 −13.816 18.2031.00 12.38 A ATOM 5261 C PRO A 40 18.308 −12.656 19.023 1.00 12.59 AATOM 5262 O PRO A 40 18.799 −12.163 20.042 1.00 12.72 A ATOM 5263 N GLUA 41 19.053 −13.223 18.081 1.00 12.84 A ATOM 5264 CA GLU A 41 20.500−13.309 18.231 1.00 13.09 A ATOM 5265 CB GLU A 41 21.054 −14.364 17.2701.00 14.07 A ATOM 5266 CG GLU A 41 20.459 −15.745 17.544 1.00 15.68 AATOM 5267 CD GLU A 41 20.995 −16.831 16.634 1.00 16.54 A ATOM 5268 OE1GLU A 41 20.297 −17.854 16.473 1.00 17.39 A ATOM 5269 OE2 GLU A 4122.109 −16.677 16.088 1.00 17.54 A ATOM 5270 C GLU A 41 21.229 −11.97218.074 1.00 12.61 A ATOM 5271 O GLU A 41 22.373 −11.827 18.506 1.0012.75 A ATOM 5272 N ILE A 42 20.566 −10.995 17.467 1.00 11.99 A ATOM5273 CA ILE A 42 21.160 −9.673 17.307 1.00 11.37 A ATOM 5274 CB ILE A 4220.596 −8.939 16.065 1.00 11.34 A ATOM 5275 CG2 ILE A 42 20.978 −7.46416.105 1.00 11.36 A ATOM 5276 CG1 ILE A 42 21.128 −9.596 14.788 1.0011.71 A ATOM 5277 CD1 ILE A 42 20.546 −9.013 13.510 1.00 11.80 A ATOM5278 C ILE A 42 20.819 −8.870 18.561 1.00 11.10 A ATOM 5279 O ILE A 4221.665 −8.178 19.123 1.00 10.73 A ATOM 5280 N LYS A 43 19.571 −8.99619.000 1.00 10.69 A ATOM 5281 CA LYS A 43 19.075 −8.292 20.176 1.0011.07 A ATOM 5282 CB LYS A 43 17.665 −8.788 20.506 1.00 10.56 A ATOM5283 CG LYS A 43 17.027 −8.164 21.737 1.00 10.22 A ATOM 5284 CD LYS A 4315.654 −8.770 21.969 1.00 10.10 A ATOM 5285 CE LYS A 43 14.982 −8.20023.204 1.00 9.67 A ATOM 5286 NZ LYS A 43 14.601 −6.767 23.037 1.00 9.62A ATOM 5287 C LYS A 43 19.986 −8.462 21.391 1.00 11.41 A ATOM 5288 O LYSA 43 20.292 −7.495 22.089 1.00 11.31 A ATOM 5328 N GLY A 49 18.949−3.542 23.669 1.00 8.96 A ATOM 5329 CA GLY A 49 18.093 −4.495 22.9821.00 8.21 A ATOM 5330 C GLY A 49 16.991 −3.983 22.078 1.00 7.54 A ATOM5331 O GLY A 49 15.959 −4.642 21.937 1.00 7.64 A ATOM 5332 N LYS A 5017.203 −2.832 21.444 1.00 6.95 A ATOM 5333 CA LYS A 50 16.197 −2.26320.554 1.00 6.45 A ATOM 5334 CB LYS A 50 15.528 −1.042 21.199 1.00 7.37A ATOM 5335 CG LYS A 50 14.831 −1.283 22.528 1.00 9.43 A ATOM 5336 CDLYS A 50 13.634 −2.197 22.385 1.00 10.69 A ATOM 5337 CE LYS A 50 12.660−2.004 23.550 1.00 11.86 A ATOM 5338 NZ LYS A 50 13.354 −1.838 24.8581.00 12.34 A ATOM 5339 C LYS A 50 16.803 −1.810 19.233 1.00 5.62 A ATOM5340 O LYS A 50 17.999 −1.515 19.152 1.00 4.99 A ATOM 5341 N ILE A 5115.968 −1.766 18.198 1.00 4.81 A ATOM 5342 CA ILE A 51 16.386 −1.27716.892 1.00 4.23 A ATOM 5343 CB ILE A 51 16.427 −2.400 15.821 1.00 4.50A ATOM 5344 CG2 ILE A 51 17.736 −3.173 15.951 1.00 4.04 A ATOM 5345 CG1ILE A 51 15.214 −3.320 15.954 1.00 4.67 A ATOM 5346 CD1 ILE A 51 15.125−4.353 14.851 1.00 5.01 A ATOM 5347 C ILE A 51 15.403 −0.173 16.503 1.003.91 A ATOM 5348 O ILE A 51 14.295 −0.096 17.037 1.00 3.85 A ATOM 5349 NPRO A 52 15.769 0.677 15.540 1.00 3.47 A ATOM 5350 CD PRO A 52 14.9291.849 15.221 1.00 3.53 A ATOM 5351 CA PRO A 52 17.011 0.704 14.767 1.003.15 A ATOM 5352 CB PRO A 52 16.712 1.735 13.687 1.00 3.26 A ATOM 5353CG PRO A 52 15.878 2.741 14.442 1.00 3.38 A ATOM 5354 C PRO A 52 18.2941.063 15.490 1.00 3.11 A ATOM 5355 O PRO A 52 18.288 1.690 16.547 1.003.03 A ATOM 5356 N ILE A 53 19.394 0.632 14.887 1.00 3.27 A ATOM 5357 CAILE A 53 20.723 0.974 15.351 1.00 3.18 A ATOM 5358 CB ILE A 53 21.495−0.199 16.021 1.00 3.72 A ATOM 5359 CG2 ILE A 53 20.858 −0.553 17.3561.00 4.09 A ATOM 5360 CG1 ILE A 53 21.596 −1.386 15.064 1.00 4.16 A ATOM5361 CD1 ILE A 53 22.466 −2.510 15.594 1.00 5.20 A ATOM 5362 C ILE A 5321.453 1.369 14.074 1.00 3.15 A ATOM 5363 O ILE A 53 21.090 0.928 12.9781.00 2.64 A ATOM 5423 N HIS A 62 22.206 4.210 18.799 1.00 3.50 A ATOM5424 CA HIS A 62 20.835 3.722 18.927 1.00 2.95 A ATOM 5425 CB HIS A 6220.705 2.722 20.090 1.00 3.26 A ATOM 5426 CG HIS A 62 20.931 3.31821.445 1.00 3.82 A ATOM 5427 CD2 HIS A 62 22.047 3.813 22.031 1.00 3.92A ATOM 5428 ND1 HIS A 62 19.923 3.438 22.376 1.00 4.07 A ATOM 5429 CE1HIS A 62 20.406 3.984 23.478 1.00 3.93 A ATOM 5430 NE2 HIS A 62 21.6924.222 23.295 1.00 4.38 A ATOM 5431 C HIS A 62 19.890 4.910 19.100 1.002.81 A ATOM 5432 O HIS A 62 20.342 6.050 19.215 1.00 2.85 A ATOM 5433 NGLN A 63 18.586 4.624 19.094 1.00 2.56 A ATOM 5434 CA GLN A 63 17.5015.612 19.201 1.00 2.38 A ATOM 5435 CB GLN A 63 17.730 6.586 20.366 1.002.32 A ATOM 5436 CG GLN A 63 17.350 6.000 21.730 1.00 2.96 A ATOM 5437CD GLN A 63 15.851 5.823 21.898 1.00 3.14 A ATOM 5438 OE1 GLN A 6315.063 6.295 21.081 1.00 3.72 A ATOM 5439 NE2 GLN A 63 15.449 5.15122.971 1.00 3.70 A ATOM 5440 C GLN A 63 17.348 6.359 17.878 1.00 2.37 AATOM 5441 O GLN A 63 18.164 7.212 17.516 1.00 2.00 A ATOM 5442 N SER A64 16.279 6.028 17.160 1.00 2.43 A ATOM 5443 CA SER A 64 16.037 6.60015.841 1.00 2.49 A ATOM 5444 CB SER A 64 14.678 6.132 15.296 1.00 2.81 AATOM 5445 OG SER A 64 13.591 6.666 16.036 1.00 3.28 A ATOM 5446 C SER A64 16.138 8.113 15.705 1.00 2.23 A ATOM 5447 O SER A 64 16.742 8.60314.750 1.00 2.28 A ATOM 5448 N LEU A 65 15.553 8.854 16.639 1.00 2.47 AATOM 5449 CA LEU A 65 15.581 10.307 16.548 1.00 2.69 A ATOM 5450 CB LEUA 65 14.465 10.899 17.409 1.00 3.06 A ATOM 5451 CG LEU A 65 13.10010.321 17.010 1.00 3.16 A ATOM 5452 CD1 LEU A 65 11.993 10.980 17.8351.00 4.12 A ATOM 5453 CD2 LEU A 65 12.854 10.538 15.522 1.00 3.74 A ATOM5454 C LEU A 65 16.935 10.886 16.925 1.00 2.92 A ATOM 5455 O LEU A 6517.330 11.935 16.411 1.00 3.32 A ATOM 5662 N ASP A 93 9.345 15.41618.542 1.00 3.67 A ATOM 5663 CA ASP A 93 8.972 14.730 19.781 1.00 3.91 AATOM 5664 CB ASP A 93 9.654 15.361 20.997 1.00 5.09 A ATOM 5665 CG ASP A93 11.041 14.797 21.243 1.00 6.18 A ATOM 5666 OD1 ASP A 93 11.674 15.20322.246 1.00 7.93 A ATOM 5667 OD2 ASP A 93 11.495 13.945 20.442 1.00 7.01A ATOM 5668 C ASP A 93 7.462 14.714 19.985 1.00 3.61 A ATOM 5669 O ASP A93 6.926 13.766 20.539 1.00 3.01 A ATOM 5670 N THR A 94 6.776 15.76219.540 1.00 3.46 A ATOM 5671 CA THR A 94 5.325 15.808 19.676 1.00 3.57 AATOM 5672 CB THR A 94 4.792 17.195 19.258 1.00 3.73 A ATOM 5673 OG1 THRA 94 5.167 18.152 20.257 1.00 4.06 A ATOM 5674 CG2 THR A 94 3.273 17.18619.101 1.00 3.88 A ATOM 5675 C THR A 94 4.721 14.702 18.811 1.00 3.74 AATOM 5676 O THR A 94 3.789 14.001 19.223 1.00 3.84 A ATOM 5677 N LEU A95 5.268 14.520 17.618 1.00 3.30 A ATOM 5678 CA LEU A 95 4.766 13.47516.740 1.00 3.42 A ATOM 5679 CB LEU A 95 5.377 13.609 15.346 1.00 3.94 AATOM 5680 CG LEU A 95 4.919 14.812 14.518 1.00 4.38 A ATOM 5681 CD1 LEUA 95 5.763 14.924 13.245 1.00 4.83 A ATOM 5682 CD2 LEU A 95 3.444 14.65014.184 1.00 5.05 A ATOM 5683 C LEU A 95 5.117 12.113 17.323 1.00 3.25 AATOM 5684 O LEU A 95 4.275 11.217 17.397 1.00 3.09 A ATOM 5685 N ASP A96 6.364 11.960 17.756 1.00 3.25 A ATOM 5686 CA ASP A 96 6.796 10.68718.305 1.00 3.69 A ATOM 5687 CB ASP A 96 8.301 10.702 18.585 1.00 4.27 AATOM 5688 CG ASP A 96 8.891 9.305 18.644 1.00 4.99 A ATOM 5689 OD1 ASP A96 8.774 8.574 17.637 1.00 6.02 A ATOM 5690 OD2 ASP A 96 9.478 8.93319.684 1.00 6.06 A ATOM 5691 C ASP A 96 6.038 10.316 19.573 1.00 3.81 AATOM 5692 O ASP A 96 5.791 9.137 19.819 1.00 3.60 A ATOM 5693 N ASP A 975.677 11.315 20.377 1.00 3.85 A ATOM 5694 CA ASP A 97 4.924 11.06221.608 1.00 4.32 A ATOM 5695 CB ASP A 97 4.600 12.377 22.332 1.00 5.15 AATOM 5696 CG ASP A 97 5.754 12.898 23.172 1.00 5.96 A ATOM 5697 OD1 ASPA 97 5.657 14.053 23.647 1.00 6.78 A ATOM 5698 OD2 ASP A 97 6.748 12.16323.377 1.00 6.61 A ATOM 5699 C ASP A 97 3.614 10.355 21.261 1.00 4.57 AATOM 5700 O ASP A 97 3.214 9.403 21.931 1.00 4.45 A ATOM 5701 N PHE A 982.947 10.823 20.210 1.00 4.32 A ATOM 5702 CA PHE A 98 1.680 10.21919.809 1.00 4.70 A ATOM 5703 CB PHE A 98 0.956 11.086 18.778 1.00 5.18 AATOM 5704 CG PHE A 98 −0.415 10.574 18.423 1.00 5.70 A ATOM 5705 CD1 PHEA 98 −1.420 10.518 19.385 1.00 6.58 A ATOM 5706 CD2 PHE A 98 −0.69010.107 17.144 1.00 6.14 A ATOM 5707 CE1 PHE A 98 −2.681 10.001 19.0771.00 6.93 A ATOM 5708 CE2 PHE A 98 −1.950 9.587 16.825 1.00 6.50 A ATOM5709 CZ PHE A 98 −2.945 9.534 17.798 1.00 6.64 A ATOM 5710 C PHE A 981.876 8.825 19.232 1.00 4.66 A ATOM 5711 O PHE A 98 1.147 7.896 19.5741.00 4.59 A ATOM 5712 N MET A 99 2.857 8.678 18.352 1.00 4.84 A ATOM5713 CA MET A 99 3.117 7.377 17.749 1.00 5.40 A ATOM 5714 CB MET A 994.299 7.464 16.777 1.00 5.46 A ATOM 5715 CG MET A 99 4.123 8.469 15.6381.00 5.83 A ATOM 5716 SD MET A 99 2.682 8.141 14.594 1.00 6.06 A ATOM5717 CE MET A 99 3.312 6.790 13.572 1.00 6.22 A ATOM 5718 C MET A 993.420 6.339 18.832 1.00 6.00 A ATOM 5719 O MET A 99 2.994 5.188 18.7391.00 6.05 A ATOM 5720 N SER A 100 4.143 6.759 19.866 1.00 6.83 A ATOM5721 CA SER A 100 4.523 5.860 20.951 1.00 8.20 A ATOM 5722 CB SER A 1005.628 6.516 21.790 1.00 7.84 A ATOM 5723 OG SER A 100 6.767 6.802 20.9871.00 8.21 A ATOM 5724 C SER A 100 3.367 5.412 21.854 1.00 9.33 A ATOM5725 O SER A 100 3.524 4.476 22.646 1.00 9.63 A ATOM 5726 N CYS A 1012.211 6.062 21.721 1.00 10.45 A ATOM 5727 CA CYS A 101 1.029 5.73822.528 1.00 12.16 A ATOM 5728 CB CYS A 101 −0.005 6.870 22.455 1.0012.99 A ATOM 5729 SG CYS A 101 0.391 8.383 23.352 1.00 16.33 A ATOM 5730C CYS A 101 0.334 4.450 22.106 1.00 12.31 A ATOM 5731 O CYS A 101 −0.3823.836 22.900 1.00 12.62 A ATOM 5732 N PHE A 102 0.526 4.044 20.857 1.0012.65 A ATOM 5733 CA PHE A 102 −0.137 2.843 20.368 1.00 13.00 A ATOM5734 CB PHE A 102 −0.054 2.787 18.844 1.00 12.20 A ATOM 5735 CG PHE A102 −0.888 3.838 18.165 1.00 11.64 A ATOM 5736 CD1 PHE A 102 −0.5145.179 18.211 1.00 11.24 A ATOM 5737 CD2 PHE A 102 −2.065 3.493 17.5071.00 11.38 A ATOM 5738 CE1 PHE A 102 −1.297 6.164 17.610 1.00 11.11 AATOM 5739 CE2 PHE A 102 −2.858 4.468 16.902 1.00 11.06 A ATOM 5740 CZPHE A 102 −2.474 5.809 16.953 1.00 10.93 A ATOM 5741 C PHE A 102 0.3821.557 20.998 1.00 13.83 A ATOM 5742 O PHE A 102 1.580 1.275 20.975 1.0013.59 A ATOM 5743 N PRO A 103 −0.537 0.762 21.579 1.00 14.74 A ATOM 5744CD PRO A 103 −1.976 1.093 21.609 1.00 14.92 A ATOM 5745 CA PRO A 103−0.297 −0.516 22.259 1.00 15.72 A ATOM 5746 CB PRO A 103 −1.578 −0.70723.061 1.00 15.57 A ATOM 5747 CG PRO A 103 −2.608 −0.199 22.114 1.0015.22 A ATOM 5748 C PRO A 103 −0.008 −1.711 21.354 1.00 16.75 A ATOM5749 O PRO A 103 −0.814 −2.639 21.265 1.00 16.71 A ATOM 5750 N TRP A 1041.146 −1.693 20.697 1.00 17.88 A ATOM 5751 CA TRP A 104 1.527 −2.78619.812 1.00 19.32 A ATOM 5752 CB TRP A 104 2.792 −2.423 19.032 1.0018.89 A ATOM 5753 CG TRP A 104 2.548 −1.458 17.925 1.00 18.58 A ATOM5754 CD2 TRP A 104 2.010 −1.762 16.635 1.00 18.48 A ATOM 5755 CE2 TRP A104 1.931 −0.548 15.918 1.00 18.52 A ATOM 5756 CE3 TRP A 104 1.584−2.944 16.015 1.00 18.55 A ATOM 5757 CD1 TRP A 104 2.767 −0.110 17.9421.00 18.43 A ATOM 5758 NE1 TRP A 104 2.400 0.444 16.739 1.00 18.43 AATOM 5759 CZ2 TRP A 104 1.443 −0.481 14.610 1.00 18.51 A ATOM 5760 CZ3TRP A 104 1.099 −2.877 14.712 1.00 18.61 A ATOM 5761 CH2 TRP A 104 1.033−1.651 14.026 1.00 18.57 A ATOM 5762 C TRP A 104 1.756 −4.094 20.5621.00 20.48 A ATOM 5763 O TRP A 104 1.734 −5.170 19.964 1.00 20.69 A ATOM5764 N ALA A 105 1.965 −4.000 21.870 1.00 21.92 A ATOM 5765 CA ALA A 1052.214 −5.182 22.688 1.00 23.42 A ATOM 5766 CB ALA A 105 3.036 −4.79623.914 1.00 23.28 A ATOM 5767 C ALA A 105 0.943 −5.910 23.120 1.00 24.45A ATOM 5768 O ALA A 105 1.013 −6.976 23.732 1.00 24.65 A ATOM 5769 N GLUA 106 −0.217 −5.342 22.802 1.00 25.65 A ATOM 5770 CA GLU A 106 −1.485−5.962 23.174 1.00 26.85 A ATOM 5771 CB GLU A 106 −2.660 −5.132 22.6551.00 27.04 A ATOM 5772 CG GLU A 106 −4.013 −5.813 22.819 1.00 27.53 AATOM 5773 CD GLU A 106 −4.291 −6.224 24.252 1.00 27.76 A ATOM 5774 OE1GLU A 106 −4.226 −5.354 25.146 1.00 27.91 A ATOM 5775 OE2 GLU A 106−4.580 −7.417 24.484 1.00 28.01 A ATOM 5776 C GLU A 106 −1.599 −7.39122.649 1.00 27.52 A ATOM 5777 O GLU A 106 −1.223 −7.680 21.512 1.0027.83 A ATOM 5778 N LYS A 107 −2.130 −8.275 23.487 1.00 28.30 A ATOM5779 CA LYS A 107 −2.300 −9.682 23.139 1.00 28.87 A ATOM 5780 CB LYS A107 −2.444 −10.514 24.414 1.00 29.16 A ATOM 5781 CG LYS A 107 −1.271−10.395 25.373 1.00 29.57 A ATOM 5782 CD LYS A 107 0.009 −10.925 24.7501.00 29.90 A ATOM 5783 CE LYS A 107 1.156 −10.889 25.748 1.00 30.13 AATOM 5784 NZ LYS A 107 0.857 −11.708 26.956 1.00 30.43 A ATOM 5785 C LYSA 107 −3.509 −9.927 22.241 1.00 29.12 A ATOM 5786 O LYS A 107 −3.376−10.446 21.132 1.00 29.28 A ATOM 5787 N LYS A 108 −4.689 −9.560 22.7291.00 29.38 A ATOM 5788 CA LYS A 108 −5.921 −9.745 21.972 1.00 29.63 AATOM 5789 CB LYS A 108 −7.134 −9.496 22.872 1.00 30.00 A ATOM 5790 CGLYS A 108 −7.169 −10.367 24.123 1.00 30.56 A ATOM 5791 CD LYS A 108−8.456 −10.178 24.922 1.00 30.98 A ATOM 5792 CE LYS A 108 −9.673 −10.76824.211 1.00 31.33 A ATOM 5793 NZ LYS A 108 −9.995 −10.085 22.924 1.0031.67 A ATOM 5794 C LYS A 108 −5.969 −8.806 20.773 1.00 29.56 A ATOM5795 O LYS A 108 −6.053 −7.588 20.929 1.00 29.53 A ATOM 5796 N GLN A 109−5.912 −9.380 19.575 1.00 29.46 A ATOM 5797 CA GLN A 109 −5.950 −8.59418.348 1.00 29.31 A ATOM 5798 CB GLN A 109 −5.908 −9.519 17.130 1.0029.60 A ATOM 5799 CG GLN A 109 −5.886 −8.795 15.788 1.00 30.07 A ATOM5800 CD GLN A 109 −4.671 −7.898 15.624 1.00 30.20 A ATOM 5801 OE1 GLN A109 −3.531 −8.347 15.745 1.00 30.51 A ATOM 5802 NE2 GLN A 109 −4.911−6.623 15.341 1.00 30.44 A ATOM 5803 C GLN A 109 −7.213 −7.740 18.3061.00 29.07 A ATOM 5804 O GLN A 109 −7.197 −6.614 17.808 1.00 29.12 AATOM 5805 N ASP A 110 −8.304 −8.281 18.838 1.00 28.67 A ATOM 5806 CA ASPA 110 −9.582 −7.576 18.871 1.00 28.20 A ATOM 5807 CB ASP A 110 −10.662−8.464 19.494 1.00 28.84 A ATOM 5808 CG ASP A 110 −10.698 −9.855 18.8921.00 29.35 A ATOM 5809 OD1 ASP A 110 −11.510 −10.681 19.362 1.00 29.82 AATOM 5810 OD2 ASP A 110 −9.918 −10.126 17.954 1.00 29.79 A ATOM 5811 CASP A 110 −9.450 −6.303 19.700 1.00 27.49 A ATOM 5812 O ASP A 110 −9.794−5.210 19.248 1.00 27.41 A ATOM 5813 N VAL A 111 −8.952 −6.466 20.9211.00 26.54 A ATOM 5814 CA VAL A 111 −8.765 −5.352 21.844 1.00 25.62 AATOM 5815 CB VAL A 111 −8.261 −5.852 23.214 1.00 25.70 A ATOM 5816 CG1VAL A 111 −8.118 −4.687 24.176 1.00 25.75 A ATOM 5817 CG2 VAL A 111−9.220 −6.892 23.769 1.00 25.72 A ATOM 5818 C VAL A 111 −7.751 −4.36121.288 1.00 24.87 A ATOM 5819 O VAL A 111 −7.890 −3.150 21.457 1.0024.76 A ATOM 5820 N LYS A 112 −6.733 −4.893 20.623 1.00 23.93 A ATOM5821 CA LYS A 112 −5.679 −4.082 20.034 1.00 22.97 A ATOM 5822 CB LYS A112 −4.645 −4.995 19.376 1.00 23.32 A ATOM 5823 CG LYS A 112 −3.397−4.302 18.873 1.00 23.86 A ATOM 5824 CD LYS A 112 −2.432 −5.333 18.3051.00 24.32 A ATOM 5825 CE LYS A 112 −1.157 −4.697 17.788 1.00 24.73 AATOM 5826 NZ LYS A 112 −0.215 −5.733 17.271 1.00 25.05 A ATOM 5827 C LYSA 112 −6.259 −3.114 19.007 1.00 22.11 A ATOM 5828 O LYS A 112 −5.962−1.920 19.031 1.00 21.79 A ATOM 5829 N GLU A 113 −7.092 −3.636 18.1111.00 21.14 A ATOM 5830 CA GLU A 113 −7.715 −2.815 17.079 1.00 20.14 AATOM 5831 CB GLU A 113 −8.529 −3.690 16.119 1.00 20.72 A ATOM 5832 CGGLU A 113 −7.713 −4.763 15.412 1.00 21.85 A ATOM 5833 CD GLU A 113−8.491 −5.456 14.303 1.00 22.40 A ATOM 5834 OE1 GLU A 113 −7.956 −6.42213.717 1.00 22.88 A ATOM 5835 OE2 GLU A 113 −9.632 −5.032 14.010 1.0023.04 A ATOM 5836 C GLU A 113 −8.623 −1.766 17.712 1.00 19.20 A ATOM5837 O GLU A 113 −8.699 −0.632 17.240 1.00 18.59 A ATOM 5838 N GLN A 114−9.313 −2.157 18.780 1.00 18.24 A ATOM 5839 CA GLN A 114 −10.211 −1.25219.492 1.00 17.58 A ATOM 5840 CB GLN A 114 −10.867 −1.989 20.665 1.0018.40 A ATOM 5841 CG GLN A 114 −11.701 −1.110 21.590 1.00 19.72 A ATOM5842 CD GLN A 114 −12.983 −0.617 20.951 1.00 20.35 A ATOM 5843 OE1 GLN A114 −13.741 −0.141 21.560 1.00 21.36 A ATOM 5844 NE2 GLN A 114 −13.238−1.045 19.721 1.00 21.11 A ATOM 5845 C GLN A 114 −9.433 −0.044 20.0111.00 16.47 A ATOM 5846 O GLN A 114 −9.841 1.101 19.822 1.00 15.90 A ATOM5847 N MET A 115 −8.306 −0.308 20.664 1.00 15.39 A ATOM 5848 CA MET A115 −7.469 0.754 21.215 1.00 14.42 A ATOM 5849 CB MET A 115 −6.325 0.14622.022 1.00 15.54 A ATOM 5850 CG MET A 115 −6.800 −0.675 23.205 1.0016.96 A ATOM 5851 SD MET A 115 −5.448 −1.470 24.079 1.00 18.84 A ATOM5852 CE MET A 115 −5.262 −2.923 23.139 1.00 18.77 A ATOM 5853 C MET A115 −6.912 1.655 20.117 1.00 13.19 A ATOM 5854 O MET A 115 −6.872 2.87720.267 1.00 12.74 A ATOM 5855 N PHE A 116 −6.476 1.050 19.017 1.00 11.78A ATOM 5856 CA PHE A 116 −5.947 1.813 17.890 1.00 10.59 A ATOM 5857 CBPHE A 116 −5.490 0.870 16.773 1.00 10.36 A ATOM 5858 CG PHE A 116 −4.0610.413 16.901 1.00 10.46 A ATOM 5859 CD1 PHE A 116 −3.595 −0.162 18.0811.00 10.57 A ATOM 5860 CD2 PHE A 116 −3.180 0.559 15.836 1.00 10.60 AATOM 5861 CE1 PHE A 116 −2.264 −0.584 18.196 1.00 10.91 A ATOM 5862 CE2PHE A 116 −1.850 0.140 15.940 1.00 10.80 A ATOM 5863 CZ PHE A 116 −1.395−0.431 17.123 1.00 10.66 A ATOM 5864 C PHE A 116 −7.028 2.746 17.3521.00 9.91 A ATOM 5865 O PHE A 116 −6.784 3.926 17.107 1.00 9.44 A ATOM6152 N TYR A 152 9.540 13.762 9.073 1.00 2.77 A ATOM 6153 CA TYR A 1528.881 12.942 10.085 1.00 2.75 A ATOM 6154 CB TYR A 152 9.375 13.28511.493 1.00 2.46 A ATOM 6155 CG TYR A 152 9.275 12.107 12.439 1.00 2.52A ATOM 6156 CD1 TYR A 152 9.745 10.850 12.057 1.00 2.65 A ATOM 6157 CE1TYR A 152 9.704 9.767 12.931 1.00 2.76 A ATOM 6158 CD2 TYR A 152 8.74912.251 13.727 1.00 2.68 A ATOM 6159 CE2 TYR A 152 8.700 11.166 14.6141.00 2.62 A ATOM 6160 CZ TYR A 152 9.187 9.928 14.206 1.00 2.82 A ATOM6161 OH TYR A 152 9.200 8.848 15.069 1.00 3.50 A ATOM 6162 C TYR A 1527.367 13.051 10.016 1.00 2.91 A ATOM 6163 O TYR A 152 6.660 12.07010.255 1.00 2.96 A ATOM 6164 N TRP A 153 6.863 14.237 9.696 1.00 3.18 AATOM 6165 CA TRP A 153 5.424 14.392 9.562 1.00 3.43 A ATOM 6166 CB TRP A153 5.044 15.839 9.240 1.00 3.92 A ATOM 6167 CG TRP A 153 3.631 15.9578.702 1.00 4.79 A ATOM 6168 CD2 TRP A 153 2.425 15.511 9.340 1.00 5.21 AATOM 6169 CE2 TRP A 153 1.359 15.767 8.446 1.00 5.55 A ATOM 6170 CE3 TRPA 153 2.141 14.917 10.578 1.00 5.42 A ATOM 6171 CD1 TRP A 153 3.25616.454 7.485 1.00 5.26 A ATOM 6172 NE1 TRP A 153 1.894 16.341 7.324 1.005.61 A ATOM 6173 CZ2 TRP A 153 0.029 15.449 8.749 1.00 5.49 A ATOM 6174CZ3 TRP A 153 0.812 14.599 10.880 1.00 5.68 A ATOM 6175 CH2 TRP A 153−0.223 14.868 9.967 1.00 5.61 A ATOM 6176 C TRP A 153 4.929 13.497 8.4281.00 3.45 A ATOM 6177 O TRP A 153 3.935 12.797 8.576 1.00 3.37 A ATOM6178 N GLU A 154 5.618 13.518 7.291 1.00 3.56 A ATOM 6179 CA GLU A 1545.176 12.711 6.162 1.00 3.71 A ATOM 6180 CB GLU A 154 5.999 13.035 4.9081.00 4.32 A ATOM 6181 CG GLU A 154 5.412 12.438 3.622 1.00 5.29 A ATOM6182 CD GLU A 154 5.831 11.001 3.395 1.00 6.03 A ATOM 6183 OE1 GLU A 1545.164 10.291 2.610 1.00 7.04 A ATOM 6184 OE2 GLU A 154 6.840 10.5873.991 1.00 6.58 A ATOM 6185 C GLU A 154 5.242 11.218 6.467 1.00 3.29 AATOM 6186 O GLU A 154 4.349 10.463 6.092 1.00 3.50 A ATOM 6187 N ILE A155 6.290 10.801 7.166 1.00 3.02 A ATOM 6188 CA ILE A 155 6.466 9.3977.520 1.00 3.13 A ATOM 6189 CB ILE A 155 7.888 9.182 8.105 1.00 2.70 AATOM 6190 CG2 ILE A 155 7.991 7.836 8.827 1.00 2.70 A ATOM 6191 CG1 ILEA 155 8.912 9.275 6.974 1.00 2.60 A ATOM 6192 CD1 ILE A 155 10.341 9.4557.455 1.00 2.55 A ATOM 6193 C ILE A 155 5.393 8.931 8.509 1.00 3.34 AATOM 6194 O ILE A 155 4.757 7.888 8.304 1.00 3.01 A ATOM 6195 N CYS A156 5.178 9.708 9.570 1.00 3.50 A ATOM 6196 CA CYS A 156 4.176 9.34510.570 1.00 4.03 A ATOM 6197 CB CYS A 156 4.227 10.298 11.771 1.00 4.29A ATOM 6198 SG CYS A 156 5.678 10.099 12.840 1.00 5.23 A ATOM 6199 C CYSA 156 2.767 9.339 9.989 1.00 4.27 A ATOM 6200 O CYS A 156 2.009 8.39010.199 1.00 4.23 A ATOM 6201 N SER A 157 2.419 10.391 9.254 1.00 4.32 AATOM 6202 CA SER A 157 1.085 10.469 8.668 1.00 4.75 A ATOM 6203 CB SER A157 0.838 11.865 8.072 1.00 5.10 A ATOM 6204 OG SER A 157 1.761 12.1947.047 1.00 5.43 A ATOM 6205 C SER A 157 0.852 9.369 7.631 1.00 4.95 AATOM 6206 O SER A 157 −0.264 8.874 7.487 1.00 4.57 A ATOM 6207 N THR A158 1.898 8.963 6.920 1.00 5.02 A ATOM 6208 CA THR A 158 1.731 7.9015.937 1.00 5.46 A ATOM 6209 CB THR A 158 3.044 7.623 5.168 1.00 5.08 AATOM 6210 OG1 THR A 158 3.223 8.638 4.175 1.00 6.03 A ATOM 6211 CG2 THRA 158 3.002 6.255 4.484 1.00 5.35 A ATOM 6212 C THR A 158 1.257 6.6246.623 1.00 5.78 A ATOM 6213 O THR A 158 0.330 5.963 6.153 1.00 6.22 AATOM 6214 N THR A 159 1.868 6.273 7.749 1.00 6.08 A ATOM 6215 CA THR A159 1.439 5.056 8.416 1.00 6.86 A ATOM 6216 CB THR A 159 2.511 4.5349.380 1.00 7.60 A ATOM 6217 OG1 THR A 159 3.698 4.230 8.633 1.00 8.88 AATOM 6218 CG2 THR A 159 2.029 3.261 10.065 1.00 8.45 A ATOM 6219 C THR A159 0.102 5.219 9.141 1.00 6.36 A ATOM 6220 O THR A 159 −0.716 4.3049.136 1.00 6.28 A ATOM 6221 N LEU A 160 −0.139 6.378 9.749 1.00 6.36 AATOM 6222 CA LEU A 160 −1.416 6.583 10.433 1.00 6.28 A ATOM 6223 CB LEUA 160 −1.442 7.938 11.145 1.00 6.43 A ATOM 6224 CG LEU A 160 −0.4948.064 12.344 1.00 6.55 A ATOM 6225 CD1 LEU A 160 −0.635 9.446 12.9691.00 6.99 A ATOM 6226 CD2 LEU A 160 −0.815 6.977 13.369 1.00 6.80 A ATOM6227 C LEU A 160 −2.567 6.505 9.428 1.00 6.52 A ATOM 6228 O LEU A 160−3.635 5.979 9.744 1.00 6.37 A ATOM 6229 N LEU A 161 −2.344 7.026 8.2241.00 6.39 A ATOM 6230 CA LEU A 161 −3.369 7.006 7.178 1.00 6.80 A ATOM6231 CB LEU A 161 −2.881 7.764 5.941 1.00 6.77 A ATOM 6232 CG LEU A 161−2.994 9.287 6.026 1.00 6.85 A ATOM 6233 CD1 LEU A 161 −2.211 9.9344.893 1.00 6.96 A ATOM 6234 CD2 LEU A 161 −4.468 9.686 5.967 1.00 6.94 AATOM 6235 C LEU A 161 −3.770 5.589 6.785 1.00 6.97 A ATOM 6236 O LEU A161 −4.869 5.370 6.272 1.00 7.11 A ATOM 6237 N VAL A 162 −2.884 4.6277.015 1.00 7.20 A ATOM 6238 CA VAL A 162 −3.199 3.240 6.692 1.00 7.82 AATOM 6239 CB VAL A 162 −1.963 2.317 6.867 1.00 7.65 A ATOM 6240 CG1 VALA 162 −2.372 0.853 6.720 1.00 8.05 A ATOM 6241 CG2 VAL A 162 −0.9052.673 5.830 1.00 7.94 A ATOM 6242 C VAL A 162 −4.308 2.760 7.620 1.008.18 A ATOM 6243 O VAL A 162 −5.197 2.014 7.205 1.00 8.53 A ATOM 6244 NPHE A 163 −4.257 3.204 8.875 1.00 8.35 A ATOM 6245 CA PHE A 163 −5.2512.813 9.871 1.00 8.79 A ATOM 6246 CB PHE A 163 −4.612 2.753 11.263 1.009.22 A ATOM 6247 CG PHE A 163 −3.511 1.746 11.376 1.00 10.12 A ATOM 6248CD1 PHE A 163 −2.201 2.083 11.058 1.00 10.55 A ATOM 6249 CD2 PHE A 163−3.792 0.440 11.773 1.00 10.59 A ATOM 6250 CE1 PHE A 163 −1.186 1.12911.135 1.00 10.94 A ATOM 6251 CE2 PHE A 163 −2.787 −0.515 11.850 1.0011.22 A ATOM 6252 CZ PHE A 163 −1.481 −0.169 11.530 1.00 11.03 A ATOM6253 C PHE A 163 −6.454 3.745 9.920 1.00 8.73 A ATOM 6254 O PHE A 163−7.541 3.341 10.333 1.00 9.27 A ATOM 6528 N THR A 197 6.261 −2.354 2.0651.00 5.54 A ATOM 6529 CA THR A 197 5.873 −3.026 3.294 1.00 6.03 A ATOM6530 CB THR A 197 7.027 −2.988 4.330 1.00 6.06 A ATOM 6531 OG1 THR A 1977.395 −1.626 4.585 1.00 6.14 A ATOM 6532 CG2 THR A 197 8.251 −3.7333.796 1.00 6.10 A ATOM 6533 C THR A 197 4.634 −2.343 3.865 1.00 6.45 AATOM 6534 O THR A 197 4.355 −1.181 3.559 1.00 6.41 A ATOM 6535 N LYS A198 3.889 −3.065 4.691 1.00 7.24 A ATOM 6536 CA LYS A 198 2.679 −2.5125.272 1.00 7.84 A ATOM 6537 CB LYS A 198 1.929 −3.596 6.046 1.00 8.50 AATOM 6538 CG LYS A 198 0.529 −3.190 6.464 1.00 9.42 A ATOM 6539 CD LYS A198 −0.346 −3.015 5.237 1.00 10.37 A ATOM 6540 CE LYS A 198 −1.794−2.809 5.616 1.00 10.74 A ATOM 6541 NZ LYS A 198 −2.644 −2.633 4.4071.00 11.54 A ATOM 6542 C LYS A 198 2.996 −1.350 6.203 1.00 7.94 A ATOM6543 O LYS A 198 2.420 −0.263 6.082 1.00 8.01 A ATOM 6544 N LEU A 1993.929 −1.589 7.119 1.00 8.20 A ATOM 6545 CA LEU A 199 4.335 −0.592 8.1011.00 8.16 A ATOM 6546 CB LEU A 199 4.199 −1.180 9.510 1.00 8.84 A ATOM6547 CG LEU A 199 2.859 −1.852 9.827 1.00 9.23 A ATOM 6548 CD1 LEU A 1992.923 −2.499 11.203 1.00 9.71 A ATOM 6549 CD2 LEU A 199 1.739 −0.8279.745 1.00 9.80 A ATOM 6550 C LEU A 199 5.775 −0.130 7.882 1.00 8.13 AATOM 6551 OT1 LEU A 199 6.440 −0.652 6.959 1.00 7.55 A ATOM 6552 OT2 LEUA 199 6.216 0.753 8.649 1.00 8.21 A ATOM 6613 N1 GSH H 4 12.088 5.23320.820 1.00 7.13 H ATOM 6614 CA1 GSH H 4 12.962 4.197 20.254 1.00 7.03 HATOM 6615 C1 GSH H 4 13.457 4.588 18.834 1.00 6.55 H ATOM 6616 O11 GSH H4 12.879 5.504 18.242 1.00 6.42 H ATOM 6617 O12 GSH H 4 14.524 3.95918.368 1.00 5.57 H ATOM 6618 CB1 GSH H 4 12.145 2.885 20.215 1.00 7.92 HATOM 6619 CG1 GSH H 4 13.006 1.603 20.044 1.00 8.47 H ATOM 6620 CD1 GSHH 4 12.022 0.396 19.925 1.00 9.25 H ATOM 6621 OE1 GSH H 4 11.170 0.18220.803 1.00 9.64 H ATOM 6622 N2 GSH H 4 12.250 −0.419 18.881 1.00 9.52 HATOM 6623 CA2 GSH H 4 11.428 −1.623 18.662 1.00 10.30 H ATOM 6624 C2 GSHH 4 12.205 −2.870 19.063 1.00 10.93 H ATOM 6625 O2 GSH H 4 13.436 −2.89719.121 1.00 9.41 H ATOM 6626 CB2 GSH H 4 11.161 −1.836 17.165 1.00 10.45H ATOM 6627 SG2 GSH H 4 10.101 −0.583 16.421 1.00 11.44 H ATOM 6628 N3GSH H 4 11.453 −3.878 19.521 1.00 12.52 H ATOM 6629 CA3 GSH H 4 11.906−5.282 19.488 1.00 13.88 H ATOM 6630 C3 GSH H 4 12.200 −5.722 20.8991.00 14.49 H ATOM 6631 O31 GSH H 4 12.672 −6.865 21.036 1.00 15.15 HATOM 6632 O32 GSH H 4 12.014 −4.897 21.826 1.00 15.40 H ATOM 6675 MG + 2MG2 M 901 10.564 10.708 23.002 1.00 6.47 M ATOM 6761 C1 HQL X 201 0.7833.731 14.700 1.00 14.62 X ATOM 6762 C2 HQL X 201 1.692 4.118 15.845 1.0014.59 X ATOM 6763 C3 HQL X 201 3.106 3.797 15.836 1.00 14.55 X ATOM 6764C4 HQL X 201 3.711 3.097 14.685 1.00 14.90 X ATOM 6765 C5 HQL X 2015.187 2.827 14.734 1.00 15.13 X ATOM 6766 O1 HQL X 201 5.430 1.58213.989 1.00 16.49 X ATOM 6767 C6 HQL X 201 6.385 0.713 14.568 1.00 18.14X ATOM 6768 C7 HQL X 201 5.869 0.071 16.022 1.00 18.91 X ATOM 6769 C8HQL X 201 5.795 −1.443 16.083 1.00 19.93 X ATOM 6770 N1 HQL X 201 5.334−2.091 14.799 1.00 20.61 X ATOM 6771 C9 HQL X 201 5.405 −3.554 15.1871.00 21.81 X ATOM 6772 C10 HQL X 201 5.034 −4.554 14.080 1.00 23.26 XATOM 6773 C11 HQL X 201 5.181 −5.967 14.572 1.00 24.56 X ATOM 6774 C12HQL X 201 4.877 −6.836 13.391 1.00 25.39 X ATOM 6775 N2 HQL X 201 3.772−6.819 12.624 1.00 25.84 X ATOM 6776 N3 HQL X 201 3.922 −7.729 11.6951.00 26.13 X ATOM 6777 N4 HQL X 201 5.093 −8.318 11.859 1.00 26.09 XATOM 6778 N5 HQL X 201 5.695 −7.787 12.893 1.00 25.73 X ATOM 6779 C13HQL X 201 6.228 −1.740 13.566 1.00 19.90 X ATOM 6780 C14 HQL X 201 6.591−0.245 13.299 1.00 18.75 X ATOM 6781 C15 HQL X 201 5.994 4.025 14.2431.00 14.57 X ATOM 6782 C16 HQL X 201 6.642 4.886 15.312 1.00 14.43 XATOM 6783 C17 HQL X 201 7.411 6.102 14.925 1.00 14.09 X ATOM 6784 C18HQL X 201 7.560 6.480 13.475 1.00 14.22 X ATOM 6785 C19 HQL X 201 6.9315.623 12.396 1.00 14.18 X ATOM 6786 C20 HQL X 201 6.151 4.410 12.7781.00 14.33 X ATOM 6787 C21 HQL X 201 2.813 2.674 13.498 1.00 14.91 XATOM 6788 C22 HQL X 201 1.353 2.988 13.530 1.00 14.88 X ATOM 6790 OH2WAT S 2 14.771 8.489 19.484 1.00 5.47 S ATOM 6791 OH2 WAT S 3 11.6801.507 3.580 1.00 5.07 S ATOM 6794 OH2 WAT S 6 16.764 2.346 18.953 1.006.31 S ATOM 6797 OH2 WAT S 9 10.902 6.761 11.193 1.00 3.72 S ATOM 6802OH2 WAT S 14 17.269 −1.249 7.632 1.00 5.08 S ATOM 6804 OH2 WAT S 1619.130 −0.458 21.382 1.00 6.03 S ATOM 6807 OH2 WAT S 19 9.886 −0.6903.622 1.00 4.46 S ATOM 6809 OH2 WAT S 21 11.248 7.004 14.090 1.00 4.99 SATOM 6814 OH2 WAT S 26 23.738 −1.909 12.157 1.00 5.26 S ATOM 6818 OH2WAT S 30 17.625 1.909 21.799 1.00 6.78 S ATOM 6824 OH2 WAT S 36 16.1612.164 24.178 1.00 8.59 S ATOM 6825 OH2 WAT S 37 6.016 5.686 6.917 1.008.02 S ATOM 6834 OH2 WAT S 46 6.979 0.708 2.055 1.00 6.31 S ATOM 6838OH2 WAT S 50 12.098 8.108 20.192 1.00 7.43 S ATOM 6851 OH2 WAT S 635.327 2.748 9.978 1.00 10.75 S ATOM 6862 OH2 WAT S 74 7.157 4.594 9.3511.00 8.69 S ATOM 6875 OH2 WAT S 87 13.436 2.712 24.346 1.00 11.43 S ATOM6881 OH2 WAT S 93 13.465 2.511 27.281 1.00 8.49 S ATOM 6917 OH2 WAT S129 4.790 −5.831 4.947 1.00 16.22 S ATOM 6923 OH2 WAT S 135 11.522−7.922 8.942 1.00 14.58 S ATOM 6927 OH2 WAT S 139 7.332 5.571 25.4521.00 13.15 S ATOM 6931 OH2 WAT S 144 4.347 8.725 24.399 1.00 18.59 SATOM 6936 OH2 WAT S 149 21.684 −0.730 22.365 1.00 19.24 S ATOM 6940 OH2WAT S 153 6.829 6.961 4.592 1.00 11.46 S ATOM 6994 OH2 WAT S 207 9.4725.801 21.506 1.00 15.51 S ATOM 6997 OH2 WAT S 210 5.042 −4.149 7.8331.00 13.78 S ATOM 7091 OH2 WAT S 304 3.700 2.599 19.458 1.00 18.38 SATOM 7143 OH2 WAT S 356 4.462 6.079 25.441 1.00 21.81 S ATOM 7153 OH2WAT S 366 14.674 −8.789 5.088 1.00 25.86 S ATOM 7162 OH2 WAT S 37514.316 13.133 20.343 1.00 19.71 S ATOM 7174 OH2 WAT S 387 8.250 1.18918.665 1.00 24.62 S ATOM 7183 OH2 WAT S 396 20.328 −6.928 24.875 1.0032.42 S ATOM 7223 OH2 WAT S 436 22.932 −6.039 12.661 1.00 30.30 S ATOM7226 OH2 WAT S 439 10.226 −11.668 9.025 1.00 26.07 S ATOM 7227 OH2 WAT S440 10.828 1.782 27.468 1.00 17.99 S ATOM 7231 OH2 WAT S 444 11.916−14.217 16.326 1.00 26.35 S ATOM 7244 OH2 WAT S 457 16.265 −1.371 28.1671.00 34.60 S ATOM 7281 OH2 WAT S 494 7.021 −5.903 6.732 1.00 25.70 SATOM 7290 OH2 WAT S 503 11.401 0.940 23.577 1.00 22.25 S ATOM 7313 OH2WAT S 526 15.359 0.458 26.169 1.00 23.29 S ATOM 7325 OH2 WAT S 53811.588 −8.884 22.349 1.00 25.83 S ATOM 7341 OH2 WAT S 554 10.740 −8.90619.123 1.00 36.43 S ATOM 7365 OH2 WAT S 578 9.748 −2.511 21.886 1.0032.74 S ATOM 7428 OH2 WAT S 641 9.454 12.503 23.240 1.00 7.54 S ATOM7429 OH2 WAT S 642 9.887 9.966 24.786 1.00 10.81 S ATOM 7430 OH2 WAT S643 12.091 11.779 23.976 1.00 13.97 S ATOM 7431 OH2 WAT S 644 11.03711.297 21.097 1.00 12.32 S ATOM 7432 OH2 WAT S 645 8.928 9.669 22.1781.00 9.54 S ATOM 7433 OH2 WAT S 646 11.790 9.079 22.827 1.00 8.22 S ATOM7445 OH2 WAT S 658 8.377 3.747 23.391 1.00 28.44 S ATOM 7448 OH2 WAT S661 10.331 −0.751 28.752 1.00 36.87 S ATOM 7449 OH2 WAT S 662 11.270−5.110 29.771 1.00 27.40 S ATOM 7473 OH2 WAT S 686 6.297 −7.443 3.7981.00 34.15 S ATOM 7482 OH2 WAT S 695 2.766 −7.409 6.323 1.00 31.70 SATOM 7483 OH2 WAT S 696 3.236 −5.622 9.446 1.00 30.92 S ATOM 7490 OH2WAT S 703 7.547 8.295 24.274 1.00 13.98 S ATOM 7498 OH2 WAT S 711 23.7200.535 21.093 1.00 33.19 S ATOM 7518 OH2 WAT S 731 11.607 −11.967 17.5591.00 29.38 S ATOM 7606 OH2 WAT S 819 13.230 −5.747 25.483 1.00 31.58 SATOM 7607 OH2 WAT S 820 15.415 −8.549 26.956 1.00 34.91 S ATOM 7646 OH2WAT S 859 19.195 −6.110 26.916 1.00 43.51 S ATOM 7663 OH2 WAT S 8769.450 −8.128 10.745 1.00 28.17 S ATOM 7664 OH2 WAT S 877 6.964 −8.0459.036 1.00 32.76 S ATOM 7677 OH2 WAT S 890 −4.103 −2.947 14.907 1.0031.94 S ATOM 7685 OH2 WAT S 898 0.382 −6.331 13.311 1.00 40.22 S ATOM7703 OH2 WAT S 916 12.503 −10.886 20.792 1.00 32.79 S ATOM 7726 OH2 WATS 939 9.361 1.904 25.025 1.00 24.74 S ATOM 7733 OH2 WAT S 946 6.22010.170 25.032 1.00 33.80 S ATOM 7801 OH2 WAT S 1014 9.686 −9.232 5.2611.00 31.69 S ATOM 7802 OH2 WAT S 1015 3.009 −1.511 23.142 1.00 36.99 SATOM 7825 OH2 WAT S 1038 12.443 −8.837 27.155 1.00 37.43 S ATOM 7836 OH2WAT S 1049 2.595 0.473 29.257 1.00 34.46 S ATOM 7879 OH2 WAT S 10928.471 −3.139 15.245 1.00 24.42 S ATOM 7889 OH2 WAT S 1102 8.537 −5.66915.531 1.00 33.36 S ATOM 7890 OH2 WAT S 1103 9.120 −7.616 16.968 1.0037.15 S ATOM 7932 OH2 WAT S 1147 2.722 0.246 25.232 1.00 38.87 S ATOM7933 OH2 WAT S 1148 1.715 2.322 24.218 1.00 34.69 S ATOM 7946 OH2 WAT S1161 12.929 −1.852 29.410 1.00 40.70 S ATOM 8049 OH2 WAT S 1264 5.506−4.229 21.028 1.00 36.38 S ATOM 8050 OH2 WAT S 1265 7.355 −0.482 24.3731.00 39.74 S ATOM 8051 OH2 WAT S 1266 5.564 −1.958 27.066 1.00 38.45 SATOM 8054 OH2 WAT S 1269 1.047 −2.647 28.146 1.00 39.12 S

1-17. (canceled)
 18. A method for selecting an inhibitor of humanhematopoietic PGDS, comprising steps of: (a) providing at least onestructural coordinate selected from the group consisting of structuralcoordinates represented in Table 1-8 which characterizes an active siteof human hematopoietic PGDS; (b) providing steric structure of acandidate compound; and (c) fitting the candidate to the active site ofhuman hematopoietic PGDS to select the inhibitor.
 19. A method inaccordance with claim 18 which further comprising: (d) contacting theselected compound with the enzyme in the presence of prostaglandin H₂ toconfirm an ability of the compound to inhibit the enzymatic activity ofPGDS.
 20. A method in accordance with claim 18 which further comprisingmeasuring whether the inhibitor has at least one biological activityselected the group consisting of anti-allergic activity, sleep controlactivity, anti-obesity activity and brain wound healing activity. 21-22.(canceled)
 23. A method in accordance with claim 19 which furthercomprising measuring whether the inhibitor has at least one biologicalactivity selected the group consisting of anti-allergic activity, sleepcontrol activity, anti-obesity activity and brain wound healingactivity.